Information card for entry 4303398

Structure parameters

• Formula: C43 H54 B12 N2 P2
• Calculated formula: C43 H54 B12 N2 P2
• SMILES: N(C)(C)[BH]1[BH]234[BH]56[C]789[C]%10%11(CCC7)[BH]7%12[BH]%1312[BH]124[BH]436[BH]359[BH]58%10[BH]%11%12[BH]7%131[BH]2435.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 22.3618 ± 0.0009 Å
• b: 9.2408 ± 0.0004 Å
• c: 23.6618 ± 0.0009 Å
• α: 90°
• β: 112.682 ± 0.001°
• γ: 90°
• Cell volume: 4511.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No