Mardiana et al.: Weak hydrogen bonding in the structures of three double-acylated aminoantipyrines ##CrystalStructure##Arylation##CrystalPacking... ##IUCrhttps://journals.iucr.org/paper?S2053229625009581
Weak hydrogen bonding in the structures of three double-acylated aminoantipyrines
The 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.
journals.iucr.org
November 11, 2025 at 1:00 AM
Mardiana et al.: Weak hydrogen bonding in the structures of three double-acylated aminoantipyrines ##CrystalStructure##Arylation##CrystalPacking... ##IUCrhttps://journals.iucr.org/paper?S2053229625009581
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... ##IUCrhttps://journals.iucr.org/paper?S2053229625009702
Effect of the size of halide ligands on the crystal structures of halide-bibridged polymers of HgX2 with 4-ethylpyridine
Three 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.
journals.iucr.org
November 11, 2025 at 1:00 AM
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... ##IUCrhttps://journals.iucr.org/paper?S2053229625009702
For all you #crystallography people out there - what is your preferred way of acquiring the data when you want to solve the crystal structure from #PXRD? For how long, in what range? Is there anything specific you do?
What software do you use?
#chemistry #crystalstructure
What software do you use?
#chemistry #crystalstructure
November 7, 2025 at 10:42 AM
For all you #crystallography people out there - what is your preferred way of acquiring the data when you want to solve the crystal structure from #PXRD? For how long, in what range? Is there anything specific you do?
What software do you use?
#chemistry #crystalstructure
What software do you use?
#chemistry #crystalstructure
Angel-Nieto et al.: N,N′-Bis[tris(hydroxymethyl)methyl]propane-1,3-diamine (bis-tris propane) ##CrystalStructure##SupramolecularStructure##HydrogenBonds... ##IUCrhttps://journals.iucr.org/paper?S241431462500954X
N,N′-Bis[tris(hydroxymethyl)methyl]propane-1,3-diamine (bis-tris propane)
The crystal structure of a reagent frequently used for the preparation of buffer solutions is reported, showing that the molecule lies on a crystallographic mirror plane, and has a bent conformation.
journals.iucr.org
November 7, 2025 at 1:01 AM
Angel-Nieto et al.: N,N′-Bis[tris(hydroxymethyl)methyl]propane-1,3-diamine (bis-tris propane) ##CrystalStructure##SupramolecularStructure##HydrogenBonds... ##IUCrhttps://journals.iucr.org/paper?S241431462500954X
Grobbelaar et al.: Methyl 4,6-O-benzylidene-α-d-glucopyranoside monohydrate ##Glucopyranose##CrystalStructure##HydrogenBonds... ##IUCrhttps://journals.iucr.org/paper?S2414314625009472
Methyl 4,6-O-benzylidene-α-d-glucopyranoside monohydrate
The title compound is a hydrated, partially protected derivative of d-glucopyranose. Intermolecular interactions connect the entities of the asymmetric unit to a three-dimensional network.
journals.iucr.org
November 7, 2025 at 1:01 AM
Grobbelaar et al.: Methyl 4,6-O-benzylidene-α-d-glucopyranoside monohydrate ##Glucopyranose##CrystalStructure##HydrogenBonds... ##IUCrhttps://journals.iucr.org/paper?S2414314625009472
Hénaff et al.: A lanthanum coordination polymer with 3,6-dichlorophthalate and 2,4-dichloro-6-(ethoxycarbonyl)benzoate as ligands ##CrystalStructure##Lanthanum##Dichlorophthalate... ##IUCrhttps://journals.iucr.org/paper?S2056989025009508
A lanthanum coordination polymer with 3,6-dichlorophthalate and 2,4-dichloro-6-(ethoxycarbonyl)benzoate as ligands
A one-dimensional lanthanum coordination polymer based on 3,6-dichlorophthalate has been prepared by microwaves-assisted synthesis and structurally described.
journals.iucr.org
November 7, 2025 at 1:00 AM
Hénaff et al.: A lanthanum coordination polymer with 3,6-dichlorophthalate and 2,4-dichloro-6-(ethoxycarbonyl)benzoate as ligands ##CrystalStructure##Lanthanum##Dichlorophthalate... ##IUCrhttps://journals.iucr.org/paper?S2056989025009508
Ryan Griffiths et al.: A structural basis for the strain-dependent UDP-sugar specificity of glycosyltransferase C from the Limosilactobacillus reuteri accessory secretion system ##CrystalStructure@uniofeastanglia...##IUCrhttps://journals.iucr.org/paper?S2059798325008782
A structural basis for the strain-dependent UDP-sugar specificity of glycosyltransferase C from the Limosilactobacillus reuteri accessory secretion system
X-ray crystal structures of glycosyltransferase C from the Limosilactobacillus reuteri 100-23 (LrGtfC100-23) accessory secretion system were determined in its apo form and in complexes with UDP and with UDP-N-acetylglucosamine, which revealed candidate residues involved in strain-specific recognition of UDP-sugars. Site-directed mutagenesis of these residues led to a switch of the UDP-sugar binding specificities of LrGtfC100-23 and the highly homologous LrGtfC from L. reuteri ATCC 53608.
journals.iucr.org
November 6, 2025 at 1:00 AM
Ryan Griffiths et al.: A structural basis for the strain-dependent UDP-sugar specificity of glycosyltransferase C from the Limosilactobacillus reuteri accessory secretion system ##CrystalStructure@uniofeastanglia...##IUCrhttps://journals.iucr.org/paper?S2059798325008782
Hättasch et al.: Crystal structure and Hirshfeld surface analysis of lithium chloride and lithium bromide with dimethyl ether ligands ##CrystalStructure##LithiumChloride##LithiumBromide... ##IUCrhttps://journals.iucr.org/paper?S2056989025009119
Crystal structure and Hirshfeld surface analysis of lithium chloride and lithium bromide with dimethyl ether ligands
The lithium halide dimethyl ether (DME) adducts [Li2Cl2(DME)4] and [Li2Br2(DME)4] form dimeric units linked into layers by CH3⋯Cl tetrel bonds or CH3⋯CH3, CH3⋯O and CH3⋯Br contacts, illustrating the coordination ability of dimethyl ether and its role in directing supramolecular assembly.
journals.iucr.org
November 1, 2025 at 1:00 AM
Hättasch et al.: Crystal structure and Hirshfeld surface analysis of lithium chloride and lithium bromide with dimethyl ether ligands ##CrystalStructure##LithiumChloride##LithiumBromide... ##IUCrhttps://journals.iucr.org/paper?S2056989025009119
Bibik et al.: N′-[(E)-5-Oxopyrrolidin-2-ylidene]pyridine-2-carbohydrazide ##CrystalStructure##XRayCrystallography##Pyridine2Carbohydrazide... ##IUCrhttps://journals.iucr.org/paper?S241431462500896X
N′-[(E)-5-Oxopyrrolidin-2-ylidene]pyridine-2-carbohydrazide
In the title compound, the dihedral angle between the planes of the pyridine and oxopyrrolidine rings is 6.9 (2)°. In the crystal, inversion dimers linked by pairwise N—H⋯O hydrogen bonds generate R22(14) loops.
journals.iucr.org
October 29, 2025 at 1:01 AM
Bibik et al.: N′-[(E)-5-Oxopyrrolidin-2-ylidene]pyridine-2-carbohydrazide ##CrystalStructure##XRayCrystallography##Pyridine2Carbohydrazide... ##IUCrhttps://journals.iucr.org/paper?S241431462500896X
Oubaha et al.: N′-(2,6-Dimethylphenyl)-N-phenylmethanimidamide ##CrystalStructure##Acetamidine##HydrogenBonding... ##IUCrhttps://journals.iucr.org/paper?S2414314625008673
N′-(2,6-Dimethylphenyl)-N-phenylmethanimidamide
The extended structure of the title compound features strong N—H⋯N hydrogen bonds forming infinite C(4) chains propagating along the c-axis direction.
journals.iucr.org
October 29, 2025 at 1:01 AM
Oubaha et al.: N′-(2,6-Dimethylphenyl)-N-phenylmethanimidamide ##CrystalStructure##Acetamidine##HydrogenBonding... ##IUCrhttps://journals.iucr.org/paper?S2414314625008673
N'Gouan et al.: 2-Oxo-2H-chromen-7-yl pentanoate ##CrystalStructure##HydrogenBond##Coumarins... ##IUCrhttps://journals.iucr.org/paper?S241431462500937X
2-Oxo-2H-chromen-7-yl pentanoate
In the title compound, C14H14O4, the dihedral angle between the coumarin nucleus and the pentanoate moiety is 84.6 (9)°. In the crystal, molecules are linked by C—H⋯O hydrogen bonds into centrosymmetric dimers with an R22(8) graph-set motif, and π–π interactions are also observed.
journals.iucr.org
October 29, 2025 at 1:01 AM
N'Gouan et al.: 2-Oxo-2H-chromen-7-yl pentanoate ##CrystalStructure##HydrogenBond##Coumarins... ##IUCrhttps://journals.iucr.org/paper?S241431462500937X
Akhmedova et al.: Crystal structure of 1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one ##CrystalStructure##MolecularStructure##Phenyl1HPyrazolo34DPyrimidin45HOne... ##IUCrhttps://journals.iucr.org/paper?S205698902500934X
Crystal structure of 1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
The phenyl ring forms a dihedral angle of 34.72 (6)° with the mean plane of the pyrazolo[3,4-d]pyrimidine ring system.
journals.iucr.org
October 29, 2025 at 1:00 AM
Akhmedova et al.: Crystal structure of 1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one ##CrystalStructure##MolecularStructure##Phenyl1HPyrazolo34DPyrimidin45HOne... ##IUCrhttps://journals.iucr.org/paper?S205698902500934X
Haleliuk et al.: Crystal structure and Hirshfeld surface analysis of 1,4-diazabicyclo[2.2.2]octanediium bis(tribromide) ##CrystalStructure##TribromideAnion##BrBrInteractions... ##IUCrhttps://journals.iucr.org/paper?S2056989025009065
Crystal structure and Hirshfeld surface analysis of 1,4-diazabicyclo[2.2.2]octanediium bis(tribromide)
The crystal structure of (C6H14N2)[Br3]2 contains diprotonated triethylenediaminium cations, the charge of which is compensated by [Br3]− anions. The crystal packing is stabilized by Br⋯Br contacts, forming two-dimensional layers, and by N—H⋯Br/C—H⋯Br interactions between cations and tribromide anions.
journals.iucr.org
October 29, 2025 at 1:00 AM
Haleliuk et al.: Crystal structure and Hirshfeld surface analysis of 1,4-diazabicyclo[2.2.2]octanediium bis(tribromide) ##CrystalStructure##TribromideAnion##BrBrInteractions... ##IUCrhttps://journals.iucr.org/paper?S2056989025009065
Kushwaha et al.: Syntheses and structures of two anthracene–benzoic acid derivatives as potential MOF linkers ##CrystalStructure##AnthraceneDerivatizedLigands... ##IUCrhttps://journals.iucr.org/paper?S2056989025008503
Syntheses and structures of two anthracene–benzoic acid derivatives as potential MOF linkers
In the title compounds, 2,2′-{[anthracene-9,10-diylbis(methylene)]bis(sulfanediyl)}dibenzoic acid dimethylacetamide tetrasolvate, C30H22O4S2·4C4H9NO 1 and 4,4′-{[anthracene-9,10-diylbis(methylene)]bis(oxy)}dibenzoic acid dimethylformamide disolvate, C30H22O6·2C3H7NO 2, the complete anthracene–benzoic acid molecule is generated by a crystallographic centre of symmetry. The dihedral angle between the anthracene ring system and the pendant ring is 71.43 (7) in 1 and 75.27 (12)° in 2. In the extended structures of both compounds, O—H⋯O hydrogen bonds link the main molecules into pairs of solvent molecules to generate trimers.
journals.iucr.org
October 29, 2025 at 1:00 AM
Kushwaha et al.: Syntheses and structures of two anthracene–benzoic acid derivatives as potential MOF linkers ##CrystalStructure##AnthraceneDerivatizedLigands... ##IUCrhttps://journals.iucr.org/paper?S2056989025008503
Krasniqi et al.: 4,5,6,7-Tetrahydrobenzo[d]thiazol-2-amine ##CrystalStructure... ##IUCrhttps://journals.iucr.org/paper?S2414314625009137
4,5,6,7-Tetrahydrobenzo[d]thiazol-2-amine
In the title compound, the six-membered ring is disordered over two half-chair orientations. In the crystal, infinite [001] chains linked by N—H⋯N hydrogen bonds occur.
journals.iucr.org
October 25, 2025 at 12:01 AM
Krasniqi et al.: 4,5,6,7-Tetrahydrobenzo[d]thiazol-2-amine ##CrystalStructure... ##IUCrhttps://journals.iucr.org/paper?S2414314625009137
Zamisa et al.: Cyanidotris(1,3,5-triaza-7-phosphaadamantane)silver(I) tetrahydrate ##CrystalStructure##Triaza7PhosphaadamantanePTA##SilverPTAComplex... ##IUCrhttps://journals.iucr.org/paper?S2414314625009253
Cyanidotris(1,3,5-triaza-7-phosphaadamantane)silver(I) tetrahydrate
The compound is a neutral discrete complex where the silver(I) center is coordinated by three phosphorus atoms from three distinct PTA ligands and one carbon atom from the nitrile ion, resulting in a distorted tetrahedral geometry around the Ag centre.
journals.iucr.org
October 25, 2025 at 12:01 AM
Zamisa et al.: Cyanidotris(1,3,5-triaza-7-phosphaadamantane)silver(I) tetrahydrate ##CrystalStructure##Triaza7PhosphaadamantanePTA##SilverPTAComplex... ##IUCrhttps://journals.iucr.org/paper?S2414314625009253
Bozorova et al.: Synthesis and crystal structure of bis(levofloxacindiium) diaquatetra-μ-chlorido-pentachloridotricopper(II) chloride ##CopperIIComplex##Levofloxacindiium##CrystalStructure... ##IUCrhttps://journals.iucr.org/paper?S2414314625009010
Synthesis and crystal structure of bis(levofloxacindiium) diaquatetra-μ-chlorido-pentachloridotricopper(II) chloride
A trinuclear copper(II)–levofloxacin complex, (C18H22FN3O4)2[Cu3Cl9(H2O)2]Cl, was synthesized and its crystal structure determined. It features five-coordinated CuII centres with Jahn–Teller distortion and a three-dimensional hydrogen-bonded supramolecular network.
journals.iucr.org
October 25, 2025 at 12:01 AM
Bozorova et al.: Synthesis and crystal structure of bis(levofloxacindiium) diaquatetra-μ-chlorido-pentachloridotricopper(II) chloride ##CopperIIComplex##Levofloxacindiium##CrystalStructure... ##IUCrhttps://journals.iucr.org/paper?S2414314625009010
Guerain et al.: Origin of phase relative stability and phase transformation in an S-ibuprofen–nicotinamide cocrystal ##CrystalEngineering##CrystalStructure##Cocrystal... ##IUCrhttps://journals.iucr.org/paper?S2053229625008952
Origin of phase relative stability and phase transformation in an S-ibuprofen–nicotinamide cocrystal
The 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.
journals.iucr.org
October 22, 2025 at 12:00 AM
Guerain et al.: Origin of phase relative stability and phase transformation in an S-ibuprofen–nicotinamide cocrystal ##CrystalEngineering##CrystalStructure##Cocrystal... ##IUCrhttps://journals.iucr.org/paper?S2053229625008952
Cieszyński et al.: Applicability of Hirshfeld atom refinement for establishing the nature of chemical bonding in quinoic compounds ##CrystalStructure##HirshfeldAtomRefinement##ChemicalBonding... ##IUCrhttps://journals.iucr.org/paper?S2053229625008873
Applicability of Hirshfeld atom refinement for establishing the nature of chemical bonding in quinoic compounds
The 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.
journals.iucr.org
October 22, 2025 at 12:00 AM
Cieszyński et al.: Applicability of Hirshfeld atom refinement for establishing the nature of chemical bonding in quinoic compounds ##CrystalStructure##HirshfeldAtomRefinement##ChemicalBonding... ##IUCrhttps://journals.iucr.org/paper?S2053229625008873
D-Aspartate oxidase from Cryptococcus humicola UJ1 reveals a unique homotetrameric organization due to distinct interfacial loop arrangements #DAspartateOxidase #CrystalStructure #FADDependentEnzymes doi.org/10.1107/S205...
October 21, 2025 at 3:00 PM
D-Aspartate oxidase from Cryptococcus humicola UJ1 reveals a unique homotetrameric organization due to distinct interfacial loop arrangements #DAspartateOxidase #CrystalStructure #FADDependentEnzymes doi.org/10.1107/S205...
The structure of B. subtilis DegQ from the DegS–DegU two-component system provide structural insight into DegQ oligomerization and its potential role in modulating DegS autophosphorylation and DegU binding #BacillusSubtilis #CrystalStructure #DegQ doi.org/10.1107/S205...
October 20, 2025 at 12:52 PM
The structure of B. subtilis DegQ from the DegS–DegU two-component system provide structural insight into DegQ oligomerization and its potential role in modulating DegS autophosphorylation and DegU binding #BacillusSubtilis #CrystalStructure #DegQ doi.org/10.1107/S205...
Bai et al.: 2-Chloro-4-hydroxyanilinium chloride ##CrystalStructure##Amino3Chloroaniline##LenvatinibAndTivozanib... ##IUCrhttps://journals.iucr.org/paper?S2414314625008934
2-Chloro-4-hydroxyanilinium chloride
The title compound crystallizes in orthorhombic space group Pnma with both cations and anions lying on a mirror plane in the crystal. Parallel molecules form stacks with interplanar spacing 3.1473 (2) Å, but slipped by 1.97 Å.
journals.iucr.org
October 18, 2025 at 12:00 AM
Bai et al.: 2-Chloro-4-hydroxyanilinium chloride ##CrystalStructure##Amino3Chloroaniline##LenvatinibAndTivozanib... ##IUCrhttps://journals.iucr.org/paper?S2414314625008934
Iwatani et al.: A new triclinic polymorph of 6,6′-{(1E,1E′)-[(1,2-diphenylethane-1,2-diyl)bis(azaneylylidene)]bis(methaneylylidene)}bis(2-chlorophenol) ##CrystalStructure##Polymorph##SalenTypeCompound... ##IUCrhttps://journals.iucr.org/paper?S2056989025008850
A new triclinic polymorph of 6,6′-{(1E,1E′)-[(1,2-diphenylethane-1,2-diyl)bis(azaneylylidene)]bis(methaneylylidene)}bis(2-chlorophenol)
The polymorphism of the title salen-type compound synthesized from racemic-(+/-)-1,2-diphenylethylenediamine and 3-chlorosalicylaldehyde is reported
journals.iucr.org
October 18, 2025 at 12:00 AM
Iwatani et al.: A new triclinic polymorph of 6,6′-{(1E,1E′)-[(1,2-diphenylethane-1,2-diyl)bis(azaneylylidene)]bis(methaneylylidene)}bis(2-chlorophenol) ##CrystalStructure##Polymorph##SalenTypeCompound... ##IUCrhttps://journals.iucr.org/paper?S2056989025008850
Solo et al.: 2-Phenyl-4,5-di-p-tolyl-1H-imidazol-3-ium picrate ##CrystalStructure##ImidazoliumPicrate##HydrogenBonding... ##IUCrhttps://journals.iucr.org/paper?S2414314625008776
2-Phenyl-4,5-di-p-tolyl-1H-imidazol-3-ium picrate
The title molecular salt, C23H21N2+·C6H2N3O7−, featuring discrete ion pairs, crystallizes from ethanol through slow solvent evaporation. In the crystal, the imidazolium cation and the picrate anion are linked by N—H⋯O hydrogen bonds as a result of proton transfer from picric acid to the pyrimidine-type nitrogen atom of the imidazole ring.
journals.iucr.org
October 15, 2025 at 12:00 AM
Solo et al.: 2-Phenyl-4,5-di-p-tolyl-1H-imidazol-3-ium picrate ##CrystalStructure##ImidazoliumPicrate##HydrogenBonding... ##IUCrhttps://journals.iucr.org/paper?S2414314625008776
Kallingal et al.: Crystal structure of a μ-oxo vanadium(V) dimer coordinated by a salan ligand ##CrystalStructure##VanadiumV##OxoDimer... ##IUCrhttps://journals.iucr.org/paper?S2056989025008631
Crystal structure of a μ-oxo vanadium(V) dimer coordinated by a salan ligand
A μ-oxo vanadium(V) dimeric complex, μ-oxido-bis[(2,2′-{[ethane-1,2-diylbis(azanediyl)]bis(methylene)}diphenolato)oxidovanadium(V)], was synthesized and structurally characterized.
journals.iucr.org
October 15, 2025 at 12:00 AM
Kallingal et al.: Crystal structure of a μ-oxo vanadium(V) dimer coordinated by a salan ligand ##CrystalStructure##VanadiumV##OxoDimer... ##IUCrhttps://journals.iucr.org/paper?S2056989025008631