Information card for entry 4134318

Structure parameters

• Formula: C11 H23 B10 N
• Calculated formula: C11 H23 B10 N
• SMILES: n1c(cc(cc1)C(C)(C)C)[B]1234[BH]567[CH]89%10[BH]%1125[BH]253[BH]3%121[CH]1%13%14[BH]%1523[BH]81([BH]9%115%15)[BH]7%10%14[BH]46%12%13
• Title of publication: Oxidative Generation of Boron-Centered Radicals in Carboranes.
• Authors of publication: Mills, Harrison A.; Martin, Joshua; Rheingold, Arnold L.; Spokoyny, Alexander M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 11.0668 ± 0.0002 Å
• b: 11.6755 ± 0.0002 Å
• c: 13.1623 ± 0.0002 Å
• α: 90°
• β: 91.092 ± 0.001°
• γ: 90°
• Cell volume: 1700.4 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.048
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No