Acta Crystallographica Section C: Chemistry Matters

Chemistry matters to Acta Crystallographica Section C. Authors are encouraged to present new chemistry where there is a clear chemical story based around molecular structure. In this context, `structure' is used loosely and is not in any way restricted to structures determined by single-crystal X-ray crystallography, but includes those determined from powder X-ray or neutron data and NMR spectroscopy, and through theoretical calculations.

Chalcogen bonding in the solid-state structures of 1,3-bis­(benzimidazoliumyl)benzene-based chalcogen-bonding donors

1,3-Bis(benzimidazoliumyl)benzene-based chalcogen-bonding catalysts were crystallized and their intermolecular interactions investigated. Depending on the chalcogen employed and the crystallization conditions, different binding motifs were found. With sulfur centres as Lewis acidic interaction sites, only weak chalcogen bonding was observed. For selenium-based compounds, however, different bidentate coordination motifs were found between the chalcogen-bonding donor and the respective counter-ions.

Cocrystals assembled from iodo­perfluoro­benzene and flexible NTPO via halogen and π-hole bonds

Two binary cocrystals were successfully assembled from 1,4-di­iodo­tetra­fluoro­benzene and 1,3,5-tri­fluoro-2,4,6-tri­iodo­benzene with flexible 2-{[(naphthalen-2-yl)meth­yl]sulfan­yl}pyridine 1-oxide (NTPO), mainly by C—I⋯⁻O—N⁺ halogen bonds and π-hole⋯π-bond inter­actions. The introduction of iodo­perfluoro­benzene has a significant influence on the conformation of the NTPO mol­ecule.

High-resolution structural study on pyri­din-3-yl ebselen and its N-methyl­ated tosyl­ate and iodide derivatives

The crystal structure of the pyridine analog of the selenium pharmaceutical ebselen is characterized by one-dimensional N—Se chalcogen-bonded chains where the pyridine N atom is the chalcogen-bond acceptor. Charge density analysis using high-resolution Mo Kα X-radiation and subsequent multipole refinement reveals a clear region of positive electrostatic potential at the antipode to the Se—N bond of the isoselenazole moiety. In the N-methylated iodide and tosylate salts, the iodide/tosylate counter-ions are strongly chalcogen bonded to the Se atom.

X-ray studies of three 3,6-bis­(pyri­din-2-yl)-1,2,4,5-tetra­zine cocrystals: an unexpected mol­ecular conformation stabilized by hydrogen bonds

The results of the X-ray structure analysis of three novel 3,6-bis­(pyri­din-2-yl)-1,2,4,5-tetra­zine cocrystals are presented. Quantum chemistry methods are used to describe the conformational diversity of 3,6-bis­(pyri­din-2-yl)-1,2,4,5-tetra­zine. An analysis is made of the inter­molecular inter­actions stabilizing the crystal structures and the observed conformations.

Supra­molecular inter­actions in salts/cocrystals involving py­rimi­dine derivatives of sulfonate/carb­oxy­lic acid

Three new amino­py­rimi­dine derivatives have been synthesized and characterized by single-crystal X-ray diffraction, and their non­covalent inter­actions investigated. The amino­py­rimi­dine derivatives form N—H⋯O and N—H⋯N hydro­gen bonds with their corresponding acids. Thus, the non­covalent inter­actions exhibited by these compounds generate a variety of recurring supra­molecular synthons and assemblies in three-dimensional space as double strands, networks, ribbons and sheets.

Crystal structure of potassium chloride monohydrate: water intercalation into the B1 structure of KCl under high pressure. Corrigendum

Corrigendum to Acta Cryst. (2022), C78, 749–754.