Structural Chemistry

Structural Chemistry

@actacrystc.iucr.org

Acta Crystallographica Section C, an IUCr journal, reports exciting science with structural content and important results relating to the chemical sciences. https://journals.iucr.org/c/

2.1K followers108 following189 posts

Structural Chemistry
@actacrystc.iucr.org

Ben et al.: Hydrogen-bonding functionalities of selected azole drugs in multicom­ponent crystals with tri­thio­cyanuric acid #CrystalStructure #Imidazole #Triazole ... #IUCr https://journals.iucr.org/paper?S2053229626003219

journals.iucr.orgHydrogen-bonding functionalities of selected azole drugs in multicom­ponent crystals with tri­thio­cyanuric acidThe supra­molecular architectures of five azole active pharmaceutical ingredients (econazole, luliconazole, isavuconazole, voriconazole and posaconazole) with tri­thio­cyanuric acid have been characterized, with particular emphasis on their hy­dro­gen-bonding functionalities. Four-mol­ecule assemblies formed via N—H⋯N/S hy­dro­gen bonds are analyzed using QTAIM and pairwise inter­action energy calculations to elucidate their stability and energetics.
Structural Chemistry
@actacrystc.iucr.org

Palme et al.: Nucleophilic substitution of a phthalimidyl group with morpholine in an N1-methyl-1,2,3-triazole: crystallographic evidence for migration of the methyl­ene bridge #DipolarCycloaddition #ClickChemistry ... #IUCr https://journals.iucr.org/paper?S2053229626002810

journals.iucr.orgNucleophilic substitution of a phthalimidyl group with morpholine in an N1-methyl-1,2,3-triazole: crystallographic evidence for migration of the methyl­ene bridgeX-ray crystallography revealed that the reaction of 2-{[4-(4-bromo­phen­yl)-1H-1,2,3-triazol-1-yl]meth­yl}phthalimide with morpholine led to substitution of the phthalimide group, including migration of the substituent from N1 to N2 on the 1,2,3-triazole ring.
Structural Chemistry
@actacrystc.iucr.org

M​ateja-Pluta et al.: Towards the design of ionic traps incorporating thermo­labile units: structural characterization of copper(II), palladium(II) and rhodium(II) com­plexes with t... #IUCr https://journals.iucr.org/paper?S2053229626002676

journals.iucr.orgTowards the design of ionic traps incorporating thermo­labile units: structural characterization of copper(II), palladium(II) and rhodium(II) com­plexes with the amino­alcohol ligand 2-(pyridin-2-yl­amino)­ethanolSingle-crystal X-ray diffraction studies of Cu, Pd and Rh com­plexes with 2-(pyridin-2-yl­amino)­ethanol (L1) revealed how ligand flexibility governs coordination geometry, supra­molecular organization and crystallization behaviour. These results provide valuable structural insights for the rational design of thermo­labile ionic traps incorporating thermosensitive moieties.
Structural Chemistry
@actacrystc.iucr.org

Wu et al.: A new nickel coordination polymer electrode material for hybrid supercapacitors #CrystalStructure #NickelCoordinationPolymer #ElectrodeMaterial ... #IUCr https://journals.iucr.org/paper?S205322962600207X

journals.iucr.orgA new nickel coordination polymer electrode material for hybrid supercapacitorsA new nickel coordination polymer electrode material for hybrid supercapacitors, Ni–mba–K(Na) (where H2mba is 2-mercapto­benzoic acid), has been prepared successfully. As a hybrid capacitor electrode material, Ni–mba–K(Na) exhibits the characteristics of battery-type electrode materials but demonstrates a capacitor-level power density and cycling stability. This structure and performance have rarely been investigated.
Structural Chemistry
@actacrystc.iucr.org

Ivlev et al.: Preparation and powder X-ray diffraction study of tecovirimat hydrate solid forms #CrystalStructure #CrystalPolymorphism #Tecovirimat ... #IUCr https://journals.iucr.org/paper?S2053229626001154

journals.iucr.orgPreparation and powder X-ray diffraction study of tecovirimat hydrate solid formsMethods for the reproducible preparation of three hydrated solid forms of the anti­viral com­pound tecovirimat (forms I, III and V) are presented and their phase purity was verified by powder X-ray diffraction using Rietveld refinement. Two previously unknown crystal structures (forms I and V) were determined. A com­parative analysis was made of the hy­dro­gen-bonding motifs and packing architectures.
Structural Chemistry
@actacrystc.iucr.org

Bhatt et al.: Room-tem­per­a­ture crystal structures of [CH(NH2)2]3Sb2X9 (X = Br and I) #CrystalStructure #HalidePerovskite #Crystallography ... #IUCr https://journals.iucr.org/paper?S2053229626000811

journals.iucr.orgRoom-tem­per­a­ture crystal structures of [CH(NH2)2]3Sb2X9 (X = Br and I)Two new vacancy-ordered formamidinium anti­mony halide triple-per­ov­skites, FA3Sb2X9 {FA = [CH(NH2)2]+; X = Br and I}, measured by single-crystal X-ray diffraction are described.
Structural Chemistry
@actacrystc.iucr.org

D​onnachie et al.: Salt forms of a thio­amide: protonation of 1-(2,6-di­methyl­phen­yl)thio­urea #CrystalStructure #Pharmaceutical #SaltSelection ... #IUCr https://journals.iucr.org/paper?S2053229626001804

journals.iucr.orgSalt forms of a thio­amide: protonation of 1-(2,6-di­methyl­phen­yl)thio­ureaTreating the thio­amide 1-(2,6-di­methyl­phen­yl)thio­urea (DMPT) with concentrated aqueous strong acids gave three salt forms with protonation at the thio­amide S atom. Protonation causes lengthening of the C&z-dbnd;S bond and shortening of the C—N bonds in effects similar to those seen when amides are pro­ton­ated at the O atom.
Structural Chemistry
@actacrystc.iucr.org

Yin et al.: Chiral three-dimensional cadmium(II)-based coordination polymer constructed from a lactic acid derivative: synthesis, structure and properties #ChiralCoordinationPolymer #LacticAcidDerivative ... #IUCr https://journals.iucr.org/paper?S2053229626001671

journals.iucr.orgChiral three-dimensional cadmium(II)-based coordination polymer constructed from a lactic acid derivative: synthesis, structure and propertiesIn the presence of pyrazine (pyr), the self-assembly reaction of (R)-5-(1-carb­oxy­eth­oxy)isophthalic acid, (R)-H3cia, with CdII ions constructed a three-dimensional framework [Cd3{(R)-cia}2(pyr)(H2O)4] (HU32-R) with SHG activity.
Structural Chemistry
@actacrystc.iucr.org

Olczak et al.: Structural and biological aspects of (tert-but­oxy­carbonyl­amino)­propyl­phospho­nate derivatives #TertButoxycarbonylaminoPropylphos­pho­nate #AntibacterialActivity #Enantiomer ... #IUCr https://journals.iucr.org/paper?S2053229626001440

journals.iucr.orgStructural and biological aspects of (tert-but­oxy­carbonyl­amino)­propyl­phospho­nate derivativesThree derivatives of (tert-but­oxy­carbonyl­amino)­propyl­phospho­nate were analyzed in terms of pharmacokinetic, structural and anti­bacterial activity.
Structural Chemistry
@actacrystc.iucr.org

M​oore et al.: Structure and optical properties of a trimetallic cobalt–molybdenum–sodium metal–organic framework #CrystalStructure #DED #MetalorganicFramework ... #IUCr https://journals.iucr.org/paper?S205322962600077X

journals.iucr.orgStructure and optical properties of a trimetallic cobalt–molybdenum–sodium metal–organic frameworkThe structure of a trimetallic MOF synthesized under solvothermal conditions has been determined using 3D electron diffraction with bulk sample purity assessed by Rietveld analysis of high-resolution powder X-ray diffraction. The 3D connected structure con­tains tetra­hedral MoVI, five-coordinate CoII and six- and seven-coordinate Na, connected by benzene-1,3,5-tri­carboxyl­ate, and shows a UV–Vis spectrum consistent with the trigonal bipyramidal cobalt(II) centre.
Structural Chemistry
@actacrystc.iucr.org

Książkiewicz et al.: Cocrystals of cyan­uric acid with di(pyridin-4-yl)sulfane and 1,2-di(pyridin-4-yl)disulfane obtained from 4-mer­cap­to­pyridine under controlled illumination conditions... #IUCr https://journals.iucr.org/paper?S2053229626000665

journals.iucr.orgCocrystals of cyan­uric acid with di(pyridin-4-yl)sulfane and 1,2-di(pyridin-4-yl)disulfane obtained from 4-mer­cap­to­pyridine under controlled illumination conditionsCrystallization of 4-mer­cap­to­pyridine with cyan­uric acid under controlled illumination conditions yields three co­crys­tals and reveals how UV irradiation alters solution speciation and the resulting solid forms.
Structural Chemistry
@actacrystc.iucr.org

Adach et al.: Crystal structures, cytotoxicity studies and inter­actions with DNA of novel in situ-formed com­plexes containing N-scorpionate ligands and nitrate ions #NScorpionateCobaltIIComplexe #OnePotSynthesis ... #IUCr https://journals.iucr.org/paper?S2053229626000525

journals.iucr.orgCrystal structures, cytotoxicity studies and inter­actions with DNA of novel in situ-formed com­plexes containing N-scorpionate ligands and nitrate ionsThree com­plexes were synthesized in an efficient one-pot synthesis. They show potent anti­proliferative activity combined with their great selectivity towards cancer cells.
Structural Chemistry
@actacrystc.iucr.org

Burgos-Suazo et al.: Comprehensive structural analysis of bromine-substituted ferro­cen­yl chalcones #Ferrocene #BromineSubstitutedFerrocenylChalcones #Bromine ... #IUCr https://journals.iucr.org/paper?S2053229625011647

journals.iucr.orgComprehensive structural analysis of bromine-substituted ferro­cen­yl chalconesThree novel crystal structures for bromine-substituted ferro­cen­yl chalcones are reported, as well as an in-depth structural study that includes five structures within the series of com­pounds. The effect of bromine substitution on the aromatic ring and enone connectivity of the ferro­cen­yl chalcones was evaluated over crystal structure and supra­molecular features. A Hirshfeld surface analysis is also developed.
Structural Chemistry
@actacrystc.iucr.org

Hu and Lian: Synthesis, structure and characterization of a new glycolate: sodium glycolate–glycolic acid (1/1) #CrystalStructure #SodiumGlycolateGlycolicAcid #PotassiumGlycolateGlycolicAcid ... #IUCr https://journals.iucr.org/paper?S2053229625011635

journals.iucr.orgSynthesis, structure and characterization of a new glycolate: sodium glycolate–glycolic acid (1/1)Sodium glycolate–glycolic acid (SGGA), Na(C2H3O3)(C2H4O3), was synthesized to investigate the role of Na+ in the `A′ site of A(C2H3O3)(C2H4O3) glycolates. SGGA crystallizes in the chiral ortho­rhom­bic space group P212121, despite lacking chiral C atoms. The bonding behaviour of glycolic acid and the structural function of Na+ have been clarified, offering insights for the discovery of new minerals.
Structural Chemistry
@actacrystc.iucr.org

Chakiris et al.: Two different products from the reaction between 2-formyl­phenyl­boronic acid and benzhydrazide: benzoyl hydrazone versus dimer #CrystalStructure #Diazaborine #Hydrazone ... #IUCr https://journals.iucr.org/paper?S2053229625011167

journals.iucr.orgTwo different products from the reaction between 2-formyl­phenyl­boronic acid and benzhydrazide: benzoyl hydrazone versus dimerAfter the reaction between 2-formyl­phenyl­boronic acid and benzhydrazide, one of the two products was isolated. The reaction outcome is modulated by solvent choice; performing the reaction in water gives a benzoyl hydrazone and conducting the reaction in ethanol leads to the isolation of a dimer product. These findings are supported using a combination of X-ray crystallography and NMR and high-resolution mass spectrometry (HRMS) data.
Structural Chemistry
@actacrystc.iucr.org

Xinwen et al.: A new combination to form a solid solution: a solid solution consisting of a stabilized phenoxyl radical and its meth­oxy analogue #CrystalStructure #PolymorphicSolidSolution #DFTCalculations ... #IUCr https://journals.iucr.org/paper?S2053229625011441

journals.iucr.orgA new combination to form a solid solution: a solid solution consisting of a stabilized phenoxyl radical and its meth­oxy analogueThe 2,4,6-tris­(4-tert-butyl­phen­yl)phenoxyl radical formed two solid solutions with its meth­oxy analogue. According to single-crystal X-ray analysis, the crystal structure of each solid solution is thought to be dominated by the characters of the main com­ponents.
Structural Chemistry
@actacrystc.iucr.org

Lu et al.: Methyl-group effect on the photoluminescence property of a spiro­[fluorene-9,9'-xanthene] derivative: a structural and spectroscopic study #CrystalStructure #PpiroFluorene99Xanthene #OrganicMolecule ... #IUCr https://journals.iucr.org/paper?S2053229625011246

journals.iucr.orgMethyl-group effect on the photoluminescence property of a spiro­[fluorene-9,9'-xanthene] derivative: a structural and spectroscopic studyThe structural and photoluminescent properties of 1′,3′,6′,8′-tetra­methyl­spiro­[fluorene-9,9′-xanthene] were explored, emphasizing the importance of methyl groups in enhancing fluorescence. Single-crystal X-ray diffraction revealed a unique 90° crossover between the fluorene and xanthene segments.
Structural Chemistry
@actacrystc.iucr.org

Lovstedt et al.: Charge-enhanced pyri­dyl tri­fluoro­borate organocatalysts: crystal structures and reactivity #Organocatalysts #CrystalStructure #ChargeEnhancedReactivity ... #IUCr https://journals.iucr.org/paper?S2053229625010629

journals.iucr.orgCharge-enhanced pyri­dyl tri­fluoro­borate organocatalysts: crystal structures and reactivityAn examination of the relationship between the solid-state features of the crystal structures of eleven 3- and 4-pyrdiyl tri­fluoro­borate organocatalysts and their solution-state reactivity is reported.
Structural Chemistry
@actacrystc.iucr.org

Buikin et al.: Two isotypical disodium salts of the anti­hypertensive agent valsartan #PowderDiffraction #ActivePharmaceuticalIngredient #API ... #IUCr https://journals.iucr.org/paper?S2053229625010216

journals.iucr.orgTwo isotypical disodium salts of the anti­hypertensive agent valsartanThe crystal structures of two isotypical disodium salts of the antihypertensive agent valsartan were characterized using powder and single-crystal X-ray diffraction.
Structural Chemistry
@actacrystc.iucr.org

Rajakumar et al.: Crystal structures, thermal properties and inter­molecular inter­actions of new benzamide-based derivatives #CrystalStructure #HydrogenBonding #SingleCrystal ... #IUCr https://journals.iucr.org/paper?S2053229625010083

journals.iucr.orgCrystal structures, thermal properties and inter­molecular inter­actions of new benzamide-based derivativesThe supra­molecular assemblies in two benzamide-based derivatives are stabilized by inter­molecular hy­dro­gen bonding between the amide groups. Strong directional connectivity provided by hy­dro­gen bonds joins mol­ecules into one-dimensional chains. Thermal analysis allowed us to propose a mechanism for the transformations of one of the derivatives on heating, including exothermic polymerization, amide-group abstraction and partial benzene abstraction.
Structural Chemistry
@actacrystc.iucr.org

Tselukovskaya et al.: Chloride salts of the antibacterial agent pazufloxacin: (H3O)2(Pzfx)5Cl7·10H2O and (Pzfx)Cl·1.75H2O·0.5C2H5OH #Pazufloxacine #ActivePharmaceuticalIngredient #API ... #IUCr https://journals.iucr.org/paper?S2053229625010423

journals.iucr.orgChloride salts of the antibacterial agent pazufloxacin: (H3O)2(Pzfx)5Cl7·10H2O and (Pzfx)Cl·1.75H2O·0.5C2H5OHBy recrystallization of pazufloxacinium mesylate from HCl solutions, two pazufloxacinium chlorides have been obtained and characterized by means of X-ray diffraction.
Structural Chemistry
@actacrystc.iucr.org

Purcell et al.: Structures and electronic properties of cobalt(II) selone coordination com­plexes #SelenoureaLigand #CobaltIIComplex #CoordinationChemistry ... #IUCr https://journals.iucr.org/paper?S2053229625010101

journals.iucr.orgStructures and electronic properties of cobalt(II) selone coordination com­plexesThe structures of a cyclic seleno­urea ligand and two distorted tetra­hedral cobalt(II) chloride com­plexes are disclosed, along with their com­puted electronic properties and thermochemistry.
Structural Chemistry
@actacrystc.iucr.org

Kelley et al.: Single-crystal X-ray diffraction analysis and mechanistic implications of (2R*,3R*)-2-(2-phen­oxy­eth­yl)tetra­hydro­furan-3-yl acetate #Epoxide #Rearrangement #Tetrahydrofuran ... #IUCr https://journals.iucr.org/paper?S2053229625010150

journals.iucr.orgSingle-crystal X-ray diffraction analysis and mechanistic implications of (2R*,3R*)-2-(2-phen­oxy­eth­yl)tetra­hydro­furan-3-yl acetateTo unambiguously determine the stereochemical outcome of a highly stereospecific rearrangement of epoxides into tetra­hydro­furans, single crystals of one of the products, (2R*,3R*)-2-(2-phen­oxy­eth­yl)tetra­hydro­furan-3-yl acetate, were grown and analyzed. Based on the crystal structure data, we were able to show that the contiguous stereocenters of this mol­ecule are in a syn configuration, and we now suggest with confidence a plausible mechanism for the rearrangement reaction.
Structural Chemistry
@actacrystc.iucr.org

Xue et al.: A binuclear lithium com­plex based on an ansa-bis­(1-aza­all­yl) ligand: synthesis, structure and catalysis for ring-opening polymerization of ɛ-cap­ro­lac­tone #Diimine #AnsaBis1Azaallyl #Lithium ... #IUCr https://journals.iucr.org/paper?S2053229625009933

journals.iucr.orgA binuclear lithium com­plex based on an ansa-bis­(1-aza­all­yl) ligand: synthesis, structure and catalysis for ring-opening polymerization of ɛ-cap­ro­lac­toneA binuclear ansa-bis­(1-aza­all­yl) lithium com­plex was prepared by treating the di­imine [(2,6-Me2C6H3)N&z-dbnd;C(Ph)CH2]2SiPh2 with lithium diiso­propyl­amide and was characterized by X-ray diffraction techniques. Density functional theory calculations were used to investigate the catalytic properties of the binuclear com­plex towards the ring-opening polymerization of ɛ-cap­ro­lac­tone and the com­plex showed good catalytic activity.
Structural Chemistry
@actacrystc.iucr.org

D​íaz et al.: Crystal structure, supra­molecular architecture and spectroscopic characterization of the Knoevenagel-type indole derivative (2E)-2-(1H-indol-3-yl­methyl­idene)-4,4-dimethyl-3-oxo­penta­nenitrile ... #IUCr https://journals.iucr.org/paper?S2053229625009945

journals.iucr.orgCrystal structure, supra­molecular architecture and spectroscopic characterization of the Knoevenagel-type indole derivative (2E)-2-(1H-indol-3-yl­methyl­idene)-4,4-dimethyl-3-oxo­penta­nenitrileThe crystal structure of a Knoevenagel-type indole derivative reveals a supra­molecular framework stabilized by N—H⋯O hy­dro­gen bonds, π–π stacking and C&z-tbnd;N⋯H inter­actions. Complementary Hirshfeld surface analysis, inter­action energy calculations and spectroscopic studies provide a com­prehensive description of its structural and electronic features.
Structural Chemistry
@actacrystc.iucr.org

M​ardiana et al.: Weak hy­dro­gen bonding in the structures of three double-acyl­ated amino­anti­pyrines #CrystalStructure #Arylation #CrystalPacking ... #IUCr https://journals.iucr.org/paper?S2053229625009581

journals.iucr.orgWeak hy­dro­gen bonding in the structures of three double-acyl­ated amino­anti­pyrinesThe structures of three doubly-acyl­ated 4-amino­anti­pyrine com­pounds where the aryl substituent is varied are reported and analysed in terms of their relative conformation, inter­molecular inter­actions and overall packing. The com­pounds were crystallized using the encapsulated nanodroplet crystallization (ENaCt) protocol.
Structural Chemistry
@actacrystc.iucr.org

B. M. Parveen Beebeejaun-Boodoo: Effect of the size of halide ligands on the crystal structures of halide-bibridged polymers of HgX2 with 4-ethyl­pyridine #HalideBibridgedPolymers #CrystalStructure ... #IUCr https://journals.iucr.org/paper?S2053229625009702

journals.iucr.orgEffect of the size of halide ligands on the crystal structures of halide-bibridged polymers of HgX2 with 4-ethyl­pyridineThree pyridine-based halide-bibridged polymers have been synthesized and their structures determined. The effect of the size of the halides on the crystal structures has been investigated.
Structural Chemistry
@actacrystc.iucr.org

Zamisa et al.: Structural insights into transition-metal–amino­diphosphine (PNP) com­plexes bearing [MCln(PNP)2] (M = Co, Ru, Cr or Mo; n = 1 or 2) cores in the solid state #CrystalStructures ... #IUCr https://journals.iucr.org/paper?S2053229625009519

journals.iucr.orgStructural insights into transition-metal–amino­diphosphine (PNP) com­plexes bearing [MCln(PNP)2] (M = Co, Ru, Cr or Mo; n = 1 or 2) cores in the solid stateThe mol­ecular structures of two novel cobalt amino­diphosphine (PNP) com­plexes are reported, featuring variation in the N-atom substituent. A Cambridge Structural Database (CSD) survey, along with a noncovalent inter­action (NCI) analysis of the analogous [TMCln(PNP)2] (where TM = transition metal and n = 1 or 2) core, revealed an inverse correlation between the P—TM—P bite angles and N⋯TM contact distances.
Structural Chemistry
@actacrystc.iucr.org

Rybarczyk-Pirek et al.: The 1:1 gallic acid–N-methyl­urea cocrystal: QTAIM and NBO studies of the O—H⋯O and N—H⋯O hy­dro­gen-bonded supra­molecular carb­oxy­lic acid–urea heterosynthon #GallicAcid #Cocrystal ... #IUCr https://journals.iucr.org/paper?S2053229625009337

journals.iucr.orgThe 1:1 gallic acid–N-methyl­urea cocrystal: QTAIM and NBO studies of the O—H⋯O and N—H⋯O hy­dro­gen-bonded supra­molecular carb­oxy­lic acid–urea heterosynthonThe role of inter­molecular inter­actions in the 1:1 gallic acid–N-methyl­urea cocrystal was characterized using Hirshfeld surface analysis and energy-framework approaches. Special attention was paid to the system of O—H⋯O and N—H⋯O hy­dro­gen bonds that links the com­ponents into dimeric com­plexes. The possibility of proton transfer within this supra­molecular heterosynthon was examined using quantum-chemical calculations.
Structural Chemistry
@actacrystc.iucr.org

Pavlyuk et al.: MgNi2B6 as a new representative of the CeCr2B6 structure type #ElectronicStructure #Intermetallic #Borides ... #IUCr https://journals.iucr.org/paper?S2053229625008940

journals.iucr.orgMgNi2B6 as a new representative of the CeCr2B6 structure typeMgNi2B6 crystallizes as a new representative of the CeCr2B6 structure type. The coordination polyhedra around the Mg atoms are based on centred hexa­gonal prisms. The environment of the Ni atom is a 10-vertex polyhedron. The B atoms form an eight-membered channel along b, which is filled with Mg and Ni atoms. Electronic structure calculations show a strong B–B inter­action.
Structural Chemistry
@actacrystc.iucr.org

Guerain et al.: Origin of phase relative stability and phase transformation in an S-ibu­pro­fen–nicotinamide cocrystal #CrystalEngineering #CrystalStructure #Cocrystal ... #IUCr https://journals.iucr.org/paper?S2053229625008952

journals.iucr.orgOrigin of phase relative stability and phase transformation in an S-ibu­pro­fen–nicotinamide cocrystalThe crystal structure of the metastable form of S-ibu­pro­fen–nicotinamide cocrystals was solved from powder X-ray diffraction data and explains the main mechanisms responsible for the relative stability of the two forms of the cocrystals. This also made it possible to explain the transition mechanism between the two forms with tem­per­a­ture.
Structural Chemistry
@actacrystc.iucr.org

Cieszyński et al.: Applicability of Hirshfeld atom refinement for establishing the nature of chemical bonding in quinoic com­pounds #CrystalStructure #HirshfeldAtomRefinement #ChemicalBonding ... #IUCr https://journals.iucr.org/paper?S2053229625008873

journals.iucr.orgApplicability of Hirshfeld atom refinement for establishing the nature of chemical bonding in quinoic com­poundsThe performance of the Hirshfeld atom refinement (HAR) and transferable aspherical atom model (TAAM) approaches in crystal structure refinement and the determination of the nature of chemical bonds is com­pared for a series of quinone-like com­pounds, known for single–double bond alternation. The HAR approach is shown to adequately reproduce the bond alternation in the electron-density distribution, while the TAAM approach does not perform as well in such specific cases.
Structural Chemistry
@actacrystc.iucr.org

Andrew N. Fitch: Solving molecular organic crystal structures from powders #PowderXRayDiffraction #RealSpaceStructureSolution #OrganicMolecules ... #IUCr https://journals.iucr.org/paper?S2053229625009052

journals.iucr.orgSolving molecular organic crystal structures from powdersPowder diffraction is a widespread technique found in academic, forensic, industrial research and quality-control laboratories the world over. The recent article by Kabova et al. [(2025), Acta Cryst. C81, 559–569] provides step-by-step guidance on how to proceed and the software the authors use, from sample preparation and the powder diffraction measurement itself, to the verification of the final structure.
Structural Chemistry
@actacrystc.iucr.org

Sueyoshi et al.: Geometrical and electronic properties of a family of high-spin cobalt(II) dimers bridged by 3,5-bis­(pyridin-2-yl)pyrazolate and 3,5-bis­(pyridin-2-yl)triazole lig... #IUCr https://journals.iucr.org/paper?S2053229625008538

journals.iucr.orgGeometrical and electronic properties of a family of high-spin cobalt(II) dimers bridged by 3,5-bis­(pyridin-2-yl)pyrazolate and 3,5-bis­(pyridin-2-yl)triazole ligands: insights into their catalysis in two-electron one-step CO2 reductionA new CoII dimer with bridging bis­(pyrid­yl)pyrazolate ligands has been structurally characterized and its high-spin nature has been verified by DFT calculations. This work provides an important insight into the correlation between the structural features and the electronic properties of related CoII dimers with an implication of their relevance to reactivity in various types of catalysis.
Structural Chemistry
@actacrystc.iucr.org

Abrahams et al.: Crystalline assemblies of a functionalized terphenyl ligand #CrystalStructure #CoordinationPolymer #TerphenylLigand ... #IUCr https://journals.iucr.org/paper?S2053229625008459

journals.iucr.orgCrystalline assemblies of a functionalized terphenyl ligandThe investigation focuses on a terphenyl com­pound functionalized with a carboxyl­ate and a hydroxyl group, located at opposite ends of the mol­ecule. The structures of the neutral acid, along with various anionic forms of the mol­ecule, including Zn coordination polymers, are described.
Structural Chemistry
@actacrystc.iucr.org

Roy et al.: Crystallographic and physicochemical characterization of salcaprozoic acid: a structural basis for SNAC-enabled drug delivery systems #SalcaprozoicAcid #SalcaprozateSodium #SNAC ... #IUCr https://journals.iucr.org/paper?S2053229625008691

journals.iucr.orgCrystallographic and physicochemical characterization of salcaprozoic acid: a structural basis for SNAC-enabled drug delivery systemsThis study presents the first com­prehensive crystallographic characterization of salcaprozoic acid (HNAC), the free acid form of salcaprozate sodium (SNAC), using single-crystal X-ray diffraction. A well-organized hy­dro­gen-bonding framework underpins the robust crystal packing and thermal stability of the com­pound. Complementary IR spectroscopy highlighted the impact of hy­dro­gen bonding on vibrational modes.
Structural Chemistry
@actacrystc.iucr.org

Xu et al.: Helical Co-based coordination polymer based on asymmetric ligands: synthesis, structure and properties #CrystalStructure #CoBasedComplex #HelicalChain ... #IUCr https://journals.iucr.org/paper?S2053229625008575

journals.iucr.orgHelical Co-based coordination polymer based on asymmetric ligands: synthesis, structure and propertiesIn the presence of 4-[4-(1H-imid­a­zol-1-yl)phen­yl]pyridine (ipp), containing imidazole and pyridine groups, the carb­oxy­lic acid ligand 2-meth­oxy­terephthalic acid (H2mta) undergoes a self-assembly reaction with CoII ions, forming a three-dimensional coordination polymer, {[Co(mta)(ipp)]·H2O}n, with four distinct helical chains and a fivefold inter­penetration feature.
Structural Chemistry
@actacrystc.iucr.org

Gelbrich et al.: The disordered structure of sparsentan: energy calculations for com­peting chain con­for­mations #CrystalStructure #Disorder #EnergyCalculations ... #IUCr https://journals.iucr.org/paper?S2053229625007181

journals.iucr.orgThe disordered structure of sparsentan: energy calculations for com­peting chain con­for­mationsA mol­ecule of sparsentan displaying a com­plex disorder of multiple sections was modelled and inter­preted with the assistance of energy calculations.