Information card for entry 4101760

Structure parameters

• Formula: C4 H17 B11
• Calculated formula: C4 H17 B11
• SMILES: [BH]123[BH]456[BH]789[BH]%10%114[BH]4%127[BH]7%13%10[BH]25%11[BH]237[BH]351[BH]84([BH]%12%1323)[C]5([C]69C)C
• Title of publication: Role of c,c'-linkage in the formation and stabilization of supercarboranes. Synthesis and structure of carbon-atoms-apart 13-vertex carborane and 14-vertex metallacarborane.
• Authors of publication: Zhang, Jian; Deng, Liang; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Journal issue: 1
• Pages of publication: 18 - 19
• a: 7.0551 ± 0.0009 Å
• b: 11.6875 ± 0.0014 Å
• c: 8.0262 ± 0.001 Å
• α: 90°
• β: 115.576 ± 0.002°
• γ: 90°
• Cell volume: 596.96 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.2121
• Weighted residual factors for all reflections included in the refinement: 0.2415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No