Information card for entry 4303399

Structure parameters

• Formula: C41 H48 B11 N P2
• Calculated formula: C41 H48 B11 N P2
• SMILES: N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[C]1234[C]56(CCC1)[BH]17[BH]89%12[BH]%10%11([H]%12)[BH]%122[BH]2%13%11[BH]%119%10[BH]978[BH]761[BH]35([BH]4%1212)[BH]%13%11917
• 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: 9.3701 ± 0.0014 Å
• b: 14.283 ± 0.002 Å
• c: 15.939 ± 0.002 Å
• α: 93.984 ± 0.003°
• β: 102.22 ± 0.003°
• γ: 90.32 ± 0.003°
• Cell volume: 2079.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No