Information card for entry 2244082

Structure parameters

• Chemical name: Bis(2,3-dihydro-1<i>H</i>-1,3-benzodiazole-2-thione)iodidocopper(I) acetone solvate
• Formula: C17 H18 Cu I N4 O S2
• Calculated formula: C17 H18 Cu I N4 O S2
• SMILES: [Cu](I)([S]=C1Nc2ccccc2N1)[S]=C1Nc2ccccc2N1.CC(=O)C
• Title of publication: Syntheses, crystal structures and Hirshfeld surface analyses of bis(2-mercaptobenzimidazole)bromo- and iodocopper(I) complexes
• Authors of publication: Chooto, Pipat; Saithong, Saowanit; Aemaeg, Weena; Vataporn, Siriwan; Pakawatchai, Chaveng; Innuphat, Chalermpol; Duangthong, Supunnee; Puetpaiboon, Walailak
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 5
• a: 4.5154 ± 0.0003 Å
• b: 22.2157 ± 0.0015 Å
• c: 20.4062 ± 0.0014 Å
• α: 90°
• β: 94.818 ± 0.001°
• γ: 90°
• Cell volume: 2039.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes