Information card for entry 2244081

Structure parameters

• Chemical name: Bromidobis(2,3-dihydro-1<i>H</i>-1,3-benzodiazole-2-thione)copper(I)
• Formula: C14 H12 Br Cu N4 S2
• Calculated formula: C14 H12 Br Cu N4 S2
• SMILES: Br[Cu]([S]=C1Nc2ccccc2N1)[S]=C1Nc2ccccc2N1
• 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: 4.1549 ± 0.0004 Å
• b: 28.708 ± 0.003 Å
• c: 13.2735 ± 0.0013 Å
• α: 90°
• β: 95.564 ± 0.002°
• γ: 90°
• Cell volume: 1575.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0564
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes