The crystal structure of the title compound, C17H21N4S+·C6H4NO2−, [systematic name: 1‐methyl‐4‐(2‐methyl‐10H‐thieno[2,3‐b][1,5]benzodiazepin‐4‐yl)hexahydropyrazin‐1‐ium nicotinate] is reported. The central seven‐membered heterocycle is in a boat conformation, while the piperazine ring displays a chair conformation with its methyl group oriented equatorially. The coulombic interaction between olanzapinium and nicotinate ions is supplemented by intra‐ and intermolecular N—H⋯O hydrogen bonds, forming infinite chains along the c axis.
Delocalization of the imidazole electron density is observed in both structures. In the dichlorocobalt complex structure, the two crystallographically independent mercaptobenzimidazole molecules are attached together through the direct bonding of the Co(II) ion with two S atoms. The cohesion of the molecules in the crystals is due to intermolecular N-H-.-S, and; intra and intermolecular N-H.--CI hydrogen bonds, respectively.
Key indicatorsSingle-crystal X-ray study T = 293 K Mean '(C±C) = 0.004 A Ê R factor = 0.064 wR factor = 0.158 Data-to-parameter ratio = 16.6For details of how these key indicators were automatically derived from the article, see
Key indicatorsSingle-crystal X-ray study T = 273 K Mean (C-C) = 0.004 Å R factor = 0.044 wR factor = 0.101 Data-to-parameter ratio = 8.4For details of how these key indicators were automatically derived from the article, see A view of (I) with the atomic numbering scheme. Displacement ellipsoids are drawn at the 30% probability level.
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