Information card for entry 4080576

Structure parameters

• Formula: C17 H24 B10 Co3 S3
• Calculated formula: C17 H24 B10 Co3 S3
• SMILES: [Co]1234567([Co]89%10%11%12%13([Co]%14%15%16%17%181([S]8[B]18%19%20[B]%21%22%23([S]29)[B]291([S]3%14)[BH]13%14[CH]%24%25%26[BH]%27%22([BH]%228%21[BH]8%21%19[BH]%2021[CH]%14%26%21[BH]%24%27%228)[BH]%2393%25)[cH]1[cH]%15[cH]%16[cH]%17[cH]%181)[cH]1[cH]%10[cH]%12[cH]%11[cH]%131)[cH]1[cH]4[cH]6[cH]7[cH]51
• Title of publication: Boron-Substitutedo-Carboranetrithiol To Construct Trimeric Cobalt Clusters
• Authors of publication: Zhang, Xiaolei; Tang, Xiao; Yang, Jiajia; Li, Yizhi; Yan, Hong; Bregadze, Vladimir I.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 6
• Pages of publication: 2014
• a: 9.136 ± 0.003 Å
• b: 11.886 ± 0.004 Å
• c: 21.283 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2311.1 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No