Information card for entry 4336112

Structure parameters

• Formula: C20 H40 B10 N2 O
• Calculated formula: C20 H40 B10 N2 O
• SMILES: OC1[B]2345[BH]678[BH]9%10%11[BH]%12%138[BH]8%14%10[BH]%10%159[BH]26%11[BH]3%10([H]5)[BH]28%15[H][BH]2%13%14[C]47%12CCCC1.[NH+](c1cccc2cccc(N(C)C)c12)(C)C
• 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: 13.5073 ± 0.0005 Å
• b: 12.4931 ± 0.0005 Å
• c: 15.3521 ± 0.0006 Å
• α: 90°
• β: 90.352 ± 0.001°
• γ: 90°
• Cell volume: 2590.59 ± 0.17 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: 0.0753
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1608
• Weighted residual factors for all reflections included in the refinement: 0.183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No