Information card for entry 4134317

Structure parameters

• Formula: C11 H29 B10 N O
• Calculated formula: C11 H29 B10 N O
• SMILES: O(N1C(CCCC1(C)C)(C)C)[B]1234[BH]567[BH]891[BH]1%104[BH]4%112[CH]2%12%13[CH]%14%15%16[BH]68([BH]9%10%15[BH]1%11%12%14)[BH]7%13%16[BH]3542
• 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: 13.1543 ± 0.0005 Å
• b: 16.221 ± 0.0005 Å
• c: 16.6984 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3563 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0522
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No