Information card for entry 4088434

Structure parameters

• Formula: C27 H38 B10 Co N O4 S2
• Calculated formula: C27 H38 B10 Co N O4 S2
• SMILES: [Co]123456(S[C]789%10[B]%11%12%13([BH]%14%157[BH]7%168[BH]8%179[BH]9%18%16[BH]%16%157[BH]7%12%14[BH]%12%14%11[BH]89([BH]%18%167%12)[C]%10%13%17%14SCC(=O)OCC)C2C(=CC(=[O]1)OCC)CN(CC#C)c1ccccc1)[cH]1[cH]3[cH]4[cH]5[cH]61
• Title of publication: Pyrrolylmethyl Functionalized o-Carborane Derivatives
• Authors of publication: Dai, Huimin; Liu, Guifeng; Zhang, Xiaolei; Yan, Hong; Lu, Changsheng
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 10
• Pages of publication: 1488
• a: 10.133 ± 0.004 Å
• b: 10.719 ± 0.004 Å
• c: 16.148 ± 0.006 Å
• α: 97.856 ± 0.005°
• β: 97.291 ± 0.005°
• γ: 97.06 ± 0.005°
• Cell volume: 1705.8 ± 1.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No