Information card for entry 4134316

Structure parameters

• Formula: C8 H23 B11 O2
• Calculated formula: C8 H23 B11 O2
• SMILES: O1C(C(OB1[BH]1234[BH]567[CH]89%10[BH]%1115[BH]159[CH]9%12%13[BH]%1481[BH]16%10[BH]6%12%14[BH]29([BH]3%115%13)[BH]4716)(C)C)(C)C
• 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: 13.2848 ± 0.0013 Å
• b: 17.384 ± 0.002 Å
• c: 14.224 ± 0.003 Å
• α: 90°
• β: 91.954 ± 0.005°
• γ: 90°
• Cell volume: 3283 ± 0.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No