Information card for entry 4336109

Structure parameters

• Formula: C46 H59 B11 N2 P2
• Calculated formula: C46 H59 B11 N2 P2
• SMILES: N(CC)(CC)[B]123[BH]456[BH]789[BH]%10%11%12[BH]%1347[BH]47%11C%11(C(CCCC%11)[BH]%11%143[BH]158[BH]9%10%11[BH]%127%14)[BH]26%134.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Reaction of 13-Vertex Carborane μ-1,2-(CH2)4-1,2-C2B11H11 with Nucleophiles: Linkage Effect on Product Formation
• Authors of publication: Jian Zhang; Zuowei Xie
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 10677 - 10684
• a: 16.747 ± 0.003 Å
• b: 10.655 ± 0.002 Å
• c: 26.72 ± 0.005 Å
• α: 90°
• β: 99.83 ± 0.003°
• γ: 90°
• Cell volume: 4697.9 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2157
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No