Information card for entry 4082138

Structure parameters

• Formula: C10 H20 B12
• Calculated formula: C10 H20 B12
• SMILES: [C]12345[C]678(Cc9c(C1)cccc9)[BH]19%102[BH]2%116[BH]6%121[BH]1%139[BH]93%10[BH]3%10%13[BH]%13%121[BH]1%116[BH]682[BH]247[BH]593[BH]%10%13162
• Title of publication: Synthesis and Characterization of 14-Vertex Carboranes
• Authors of publication: Zhang, Jian; Zheng, Fangrui; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 24
• Pages of publication: 7399
• a: 8.1522 ± 0.0009 Å
• b: 11.0823 ± 0.0011 Å
• c: 17.4988 ± 0.0018 Å
• α: 90°
• β: 90.865 ± 0.002°
• γ: 90°
• Cell volume: 1580.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.1206
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No