Bending properties in the 4-halobenzo­nitrile crystals and C–halogen⋯N≡C halogen bonds

We have analyzed why single crystals of 4-chloro­benzo­nitrile and 4-bromo­benzo­nitrile are com­pliant but 4-iodo­benzo­nitrile is brittle. Geometry-corrected statistical analysis and DFT calculations both suggest that the C—I⋯N≡C halogen bond is stronger, as well as highly directional, com­pared to its bromo and chloro counterparts, which make the iodo crystal brittle.

Halogen, chalcogen, and hydrogen bonding in organoiodine cocrystals of heterocyclic thio­nes: imidazolidine-2-thione, 2-mercaptobenzimidazole, 2-mercapto-5-methyl­benzimidazole, 2-mercaptobenzoxazole, and 2-mercaptobenzo­thia­zole

A series of 18 cocrystals were obtained through the combination of the heterocyclic mol­ecules imidazolidine-2-thione, 2-mercaptobenzimidazole, 2-mercapto-5-methyl­benz­imidazole, 2-mercaptobenzoxazole, and 2-mercaptobenzo­thia­zole with the common halogen-bond donors 1,2-, 1,3-, and 1,4-di­iodo­tetra­fluoro­benzene, 1,3,5-tri­fluoro­tri­iodo­benzene, and tetra­iodo­ethyl­ene. A rich series of hydrogen-, halogen-, and chalcogen-bonding inter­actions were observed.

Competition between chalcogen and halogen bonding assessed through isostructural species

Four isostructural chalcogena­diazole derivatives have been synthesized and characterized using SC-XRD, MEPs and Hirshfeld surfaces. The structural influence and balance between halogen and chalcogen bonds have been systematically analyzed and rationalized.

Zwitterionic versus neutral mol­ecules of fluoro­quinolones: crystal structure of danofloxacin dihydrate

The single-crystal structure of danofloxacin, which crystallized in the zwitterionic form as the dihydrate, is reported for the first time. A database survey revealed that zwitterions are the less common form of fluoro­quinolone anti­biotics.

N-Cyclo­amino substituent effects on the packing architecture of ortho-sul­fan­ilamide mol­ecular crystals and their in silico carbonic anhydrase II and IX inhibitory activities

Three o-nitro­sul­fonamides and three N-cyclo­amino-o-sul­fan­il­amides have been successfully synthesized and characterized, and the intermolecular interactions analysed, as well as being tested in silico for carbonic anhydrase II (4iwz) and IX (5fl4) inhibitory activities. The results obtained from crystal packing and DFT analysis suggest that the mol­ecules are held together by forces such as hydro­gen bonding and π–π inter­actions.

Rearrangement of hydrogen bonds in dehydrated raffinose tetrahydrate: a time-of-flight neutron diffraction study

The geometry of hydrogen bonds in raffinose pentahydrate and dehydrated tetrahydrate single crystals was studied by time-of-flight neutron diffraction. The rearrangement of water molecules and the decrease in lattice constant c during dehydration were demonstrated.

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

A new potassium chloride monohydrate, KCl·H₂O, is discovered under pressure. The crystal structure is determined by in situ single-crystal X-ray diffraction and its structure can be explained as the water-incorporated B1-type anhydrous KCl.

Synthesis, crystal structure and biological properties of a fluoro­phore-labelled mixed-ligand copper(II) complex incorporating N-hy­droxy­naph­tha­lene-1,8-di­car­box­imide

The anti­cancer activity and cellular uptake of a fluoro­phore-labelled mixed-ligand copper(II) complex have been investigated.