Photocrystallography – common or exclusive?

To broaden the community and encourage researchers to use photocrystallographic methods, review articles, such as that of Hatcher et al. [(2024). Acta Cryst. C80, 585–600], showing the fundamentals of the approaches, most significant examples of such studies, but also guiding the reader through various stages of sample preparation and experiment planning, are very much needed.

Crystal clear: the impact of crystal structure in the development of high-performance organic semiconductors

In their contribution to the `Best practice in crystallography' series, Schweicher et al. [(2024). Acta Cryst. C80, 601–611] present a compelling overview, describing the importance and influence of mol­ecular structure, crystal packing and crystal lattice dynamics on both theoretical and experimental charge transport behaviour in crystalline environments.

Dinuclear zinc(II) acetate com­plexes derived from N,N′,S-tridentate Schiff bases: synthesis, structural study and Hirshfeld surface analysis

The structural study and Hirshfeld surface analysis of dinuclear zinc(II) acetate com­plexes of Schiff bases synthesized by ring-opening reactions of three benzo­thia­zoline precursors are described.

Synthesis, XRD structural analysis and theoretical studies of a potential inhibitor against rheumatoid arthritis (RA)

The properties of N-(5-nitro­thia­zol-2-yl)furan-2-carboxamide, as a potential inhibitor of the DHODH (di­hydro­orotate de­hy­dro­genase) enzyme, were evaluated by mol­ecular docking, showing coupling energies very close to those obtained with the control drug for rheumatoid arthritis, i.e. leflunomide.

Mol­ecular and crystal structures of six poly(arylsulfin­yl)- and poly(aryl­sulfan­yl)fer­rocenes

The structures of four polysulfinyl- and two polysul­fan­ylfer­ro­cenes were examined. Nonclassical C—H⋯X (X = O, S and C) hydrogen bonds have a large influence on most of the individual crystal structures, with different importance for the sulfinyl and sul­fan­yl com­pounds. Chalcogen O⋯O, S⋯S or S⋯O bonding is not significant, except for one com­pound, and π–ring inter­actions are important for only one com­pound.

Hydrogen-bonding inter­actions in the salts 2,4,6-tri­amino­pyrimidin-1-ium sorbate dihydrate, 2,4,6-tri­amino­pyrimidin-1-ium N-phenyl­antharanilate and 2,4,6-tri­amino­pyrimidin-1-ium p-toluene­sulfonate

Three salts, namely, 2,4,6-tri­amino­pyrimidin-1-ium sorbate dihydrate, 2,4,6-tri­amino­pyrimidin-1-ium N-phenyl­anthranilate and 2,4,6-tri­amino­pyrimidin-1-ium p-toluene­sulfonate were synthesized and characterized by X-ray diffraction techniques and their hy­dro­gen-bonding and π–π stacking inter­actions investigated.

Structural insights into supra­molecular inter­actions in isostructural salts of 2,4,6-tri­amino­pyrimidinium with various heterocyclic carboxyl­ates

2,4,6-Tri­amino­pyrimidine is an inter­esting and challenging mol­ecule due to the presence of multiple hy­dro­gen-bond donors and acceptors. Four new salts have been synthesized and characterized by single-crystal X-ray diffraction techniques and their noncovalent inter­actions and supra­molecular patterns have been investigated.

A salt from biologically active com­pounds pyridine-2,3-di­carb­oxy­lic (quinolinic) acid and cytosine

A salt of pyridine-2,3-di­carb­oxy­lic (quinolinic) acid with cytosine was obtained wherein a proton was transferred from a carboxyl group of quinolinic acid to a ring N atom in the cytosine mol­ecule. Significant inter­actions involving O⋯H contacts were identified in the quino­lin­ate and cy­to­sin­ium ions.

Synthesis, crystal structures and anti­proliferative activities of a new indole-containing di­pyridyl­methanone hydrazone Schiff base and its cadmium(II) com­plex

This study introduces a novel indole-containing pyridine-based Schiff base and its cadmium(II) com­plex as potential anti­cancer agents. The cadmium com­plex exhibited strong cytotoxicity against A375 cancer cells, with an IC₅₀ value of 4.88 µM, significantly outperforming both the ligand and CdCl₂, highlighting its potential as a promising anti­cancer com­pound.

Structural com­parison of [Ce(O^tBu)Cl(THF)₅](BPh₄) to smaller rare earth analogues

The rare earth containing com­plex [Ln(O^tBu)Cl(THF)₅](BPh₄) is achieved with cerium(III), with a comment on the single-ion magnet behaviour made.