Information card for entry 4082134

Structure parameters

• Formula: C11 H22 B12
• Calculated formula: C11 H22 B12
• SMILES: [B]12345([BH]678[BH]9%101[BH]1%112[BH]2%123[BH]3%13%11[BH]%11%101[BH]179[BH]796[BH]6%10%14[BH]23([BH]%13%11176)[C]14%12%10[C]589%14CCC1)c1ccccc1
• Title of publication: Synthesis and Characterization of 14-Vertex Carboranes
• Authors of publication: Zhang, Jian; Zheng, Fangrui; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 24
• Pages of publication: 7399
• a: 8.6516 ± 0.0016 Å
• b: 12.949 ± 0.003 Å
• c: 15.19 ± 0.003 Å
• α: 90°
• β: 97.624 ± 0.003°
• γ: 90°
• Cell volume: 1686.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No