Information card for entry 4336106

Structure parameters

• Formula: C5 H17 B11
• Calculated formula: C5 H17 B11
• SMILES: [C]1234[C]56(CCC1)[BH]178[BH]9%102[BH]2%114[BH]4%1236[BH]351[BH]157[BH]689[BH]7%10%11[BH]82%12[BH]431[BH]5768
• 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: 7.381 ± 0.006 Å
• b: 13.807 ± 0.012 Å
• c: 12.919 ± 0.011 Å
• α: 90°
• β: 105.673 ± 0.017°
• γ: 90°
• Cell volume: 1267.6 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.1145
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.2485
• Weighted residual factors for all reflections included in the refinement: 0.2901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No