Information card for entry 4134315

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[CH]89%10[BH]%1115[BH]154[CH]4%12%13[BH]%1431[BH]126[BH]279[BH]%12%141[BH]%10%132[BH]8%1154
• 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: 16.1941 ± 0.0006 Å
• b: 13.2477 ± 0.0004 Å
• c: 16.5076 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3541.45 ± 0.19 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: 0.0635
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No