Information card for entry 4303400

Structure parameters

• Formula: C9 H31 B12 N O
• Calculated formula: C9 H31 B12 N O
• SMILES: O(C)[BH]1[BH]234[BH]567[BH]89%10%11[BH]%12%13%14[C]%15%16([C]%17%18(CCC%15)[BH]8%12%16[BH]59%17[BH]37%18)[BH]3%14[BH]5%11%13[BH]26%10[BH]1435.[NH+](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: 22.267 ± 0.005 Å
• b: 7.9141 ± 0.0016 Å
• c: 22.267 ± 0.005 Å
• α: 90°
• β: 93.3°
• γ: 90°
• Cell volume: 3917.5 ± 1.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.253
• Residual factor for significantly intense reflections: 0.193
• Weighted residual factors for significantly intense reflections: 0.5015
• Weighted residual factors for all reflections included in the refinement: 0.5466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No