The centre cannot hold

Craig et al. [Acta Cryst. (2022), C78, 470–480] report on the synthesis of the quaternary sulfide Li₄CdGe₂S₇, which is remarkable in several respects.

⁷⁷Se and ¹²⁵Te solid-state NMR and X-ray diffraction structural study of chalco­gen-bonded 3,4-di­cyano-1,2,5-chalco­geno­diazole cocrystals

Three new chalco­gen-bonded cocrystals were synthesized and characterized by single-crystal X-ray diffraction, powder X-ray diffraction and ⁷⁷Se/¹²⁵Te magic-angle spinning NMR spectroscopy.

Synthesis and spectroscopic and structural characterization of three new 2-methyl-4-styryl­quinolines formed using Friedländer reactions between (2-amino­phen­yl)chalcones and acetone

The syntheses and structures are reported for three 4-styryl­quinoline derivatives formed by reactions between (2-amino­phen­yl)chalcones and acetone.

Chemical characterization, absolute configuration and optical purity of (1S)-(+)- and (1R)-(–)-10-camphorsulfonic acid

The analytical characterization, absolute configuration and optical purity of (1S)-(+)- and (1R)-(−)-camphorsulfonic acid (CSA) are described. The procedure for the structure elucidation was based on HRMS, GC/MS and NMR spectroscopy. Moreover, theoretical calculations combined with the experimental results permitted the unambiguous assignment of the 1S,4R configuration to (+)-CSA and the 1R,4S configuration to (−)-CSA.

Crystal structure and anti­diabetic activity of 2-amino­spiro­pyrazolinium tosyl­ates and the product of O-tosyl­ation of β-(benzimidazol-1-yl)propio­amidoxime

Peculiarities of the hydro­gen bonding in a series of 2-amino-1,5-di­aza­spiro­[4.5]dec-1-en-5-ium tosyl­ates have been investigated. The role of water mol­ecules and the conformation of the cation in the formation of hydro­gen-bonded associates is discussed.

A structural and computational comparison of close contacts and related inter­molecular energies of inter­action in the structures of 1,3-di­iodo-5-nitro­benzene, 1,3-di­bromo-5-nitro­benzene, and 1,3-di­chloro-5-nitro­benzene

The relationship between close inter­molecular contacts and inter­molecular energies of inter­action within the crystals of the 1,3-dihalo-5-nitro­benzenes with Cl, Br, and I is probed. The results reveal the relative role of π-stacking, self-complementary halogen⋯O(nitro) bonds, bifurcated C—H⋯O(nitro) inter­actions and Type I halogen–halogen inter­actions in terms of cohesive inter­molecular energies of inter­action.

Structure and cytotoxic properties of 1-hy­droxy-5-methyl-7-phenyl­pyrido[3,4-d]pyridazin-4(3H)-one and its mono- and disubstituted ethyl acetates

Three derivatives of pyrido[3,4-d]pyridazine were synthesized with the aim of discovering new biologically active agents. The potential cytotoxicity of these com­pounds was evaluated against one normal and four human cancer cell lines.

Ab initio calculation of mechanical, electronic and optical characteristics of chalcogenide perovskite BaZrS₃ at high pressures

A theoretical examination of the structural, elastic, electronic and optical properties of the chalcogenide perovskite BaZrS₃ under pressures of 0 and 20 GPa was performed using density functional theory ab initio calculations.