Information card for entry 4303397

Structure parameters

• Formula: C13 H35 B12 K O2
• Calculated formula: C13 H35 B12 K O2
• SMILES: [K][O]1CCCC1.[C]1234[C]56(CCC1)[BH]17[BH]89%10[BH]([BH]%11%128[BH]82[BH]2%13%12[BH]%12%10%11[BH]%1079[BH]761[BH]35([BH]482)[BH]%13%12%107)OC(C)(C)C
• Title of publication: Reaction of a 14-Vertex Carborane with Nucleophiles: Formation of nido-C2B12, nido-C2B11, and closo-CB11 Carborane Anions
• Authors of publication: Jian Zhang; Fangrui Zheng; Hoi-Shan Chan; Zuowei Xie
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 9786 - 9791
• a: 7.9992 ± 0.0003 Å
• b: 14.476 ± 0.0006 Å
• c: 21.5804 ± 0.0009 Å
• α: 90°
• β: 100.299 ± 0.001°
• γ: 90°
• Cell volume: 2458.67 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1087
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.2189
• Weighted residual factors for all reflections included in the refinement: 0.2651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No