Information card for entry 4088436

Structure parameters

• Formula: C13 H23 B10 Co O4 S2
• Calculated formula: C13 H23 B10 Co O4 S2
• SMILES: [B]12345[BH]678[BH]9%10%11[BH]%12%13%14[BH]%15%16%10[BH]%1079[BH]726[BH]261[BH]%12%15([BH]%16%1072)[C]14%146[C]38%11%13[S](CC(=O)OC)[Co]23465(C(C(=O)OC)S1)[cH]1[cH]2[cH]4[cH]6[cH]31
• 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: 7.3158 ± 0.0005 Å
• b: 12.3742 ± 0.0009 Å
• c: 12.4309 ± 0.0009 Å
• α: 103.377 ± 0.001°
• β: 94.162 ± 0.001°
• γ: 97.031 ± 0.001°
• Cell volume: 1080.62 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No