Information card for entry 4101454

Structure parameters

• Formula: C5 H11 B11 Br6
• Calculated formula: C5 H11 B11 Br6
• SMILES: Br[B]123[BH]456[BH]78[BH]9%10%11[BH]%12%13%14[BH]%154([B]415(Br)[B]1%12%15(Br)[B]59%13(Br)[B]27%10(Br)[B]3415Br)C16[C]8%11%14CCC1
• Title of publication: Synthesis, structure, and reactivity of 13-vertex carboranes and 14-vertex metallacarboranes.
• Authors of publication: Deng, Liang; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 15
• Pages of publication: 5219 - 5230
• a: 12.4353 ± 0.0019 Å
• b: 17.434 ± 0.003 Å
• c: 17.516 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3797.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1172
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No