Information card for entry 4331209

Structure parameters

• Formula: C9 H28 B11 N
• Calculated formula: C9 H28 B11 N
• SMILES: [B]12345[BH]678[BH]9%10%11[BH]%12%13%14[BH]%151([BH]1%16%13[BH]%13%17%18[BH]26([BH]79%13[BH]%10%121%17)[BH]3%15%16%18)[C]48%11%14CCCC5[NH+](CC)CC
• Title of publication: Reaction of 13-Vertex Carborane μ-1,2-(CH2)3-1,2-C2B11H11 with Nucleophiles: Scope and Mechanism
• Authors of publication: Jian Zhang; Zuowei Xie
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12976 - 12987
• a: 12.2118 ± 0.0012 Å
• b: 9.7445 ± 0.001 Å
• c: 14.4119 ± 0.0015 Å
• α: 90°
• β: 93.958 ± 0.002°
• γ: 90°
• Cell volume: 1710.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.193
• Weighted residual factors for all reflections included in the refinement: 0.2031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No