Solving molecular organic crystal structures from powders

Powder 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 adaptability and hy­dro­gen bonding in a dissymmetric pyrimidine thio­ether ligand

A dissymmetric pyrimidine thio­ether N,N′-bidentate ligand was synthesized along with its hydrated form, nitrate salt and a cobalt(II) com­plex. All four structures were characterized by single-crystal X-ray diffraction and Hirshfeld surface analysis to evaluate their potential for ion sensing via hy­dro­gen-bonding inter­actions.

Crystallographic and physicochemical characterization of salcaprozoic acid: a structural basis for SNAC-enabled drug delivery systems

This 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.

Helical Co-based coordination polymer based on asymmetric ligands: synthesis, structure and properties

In 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 Co^II ions, forming a three-dimensional coordination polymer, {[Co(mta)(ipp)]·H₂O}_n, with four distinct helical chains and a fivefold inter­penetration feature.

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 ligands: insights into their catalysis in two-electron one-step CO₂ reduction

A new Co^II 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 Co^II dimers with an implication of their relevance to reactivity in various types of catalysis.

Crystalline assemblies of a functionalized terphenyl ligand

The 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.

Conformational analysis of the salts of N-[(2,3-di­methyl­phen­oxy)alk­yl]amino­alkanol derivatives

Four new crystal structures of salts of N-[(2,3-di­methyl­phen­oxy)alk­yl]amino­alkanol derivatives with anti­convulsant activity are reported. The crystal packing of all the salts is dominated by charge-assisted hy­dro­gen bonding between the pro­ton­ated N atom and the carboxyl­ate group of the corresponding acid. The conformations of the cations are very similar to those obtained using theoretical calculations, with lowest energy for both the gas and the liquid phases.

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.

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.

MgNi₂B₆ as a new representative of the CeCr₂B₆ structure type

MgNi₂B₆ 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.

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

The 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.