Information card for entry 4134319

Structure parameters

• Formula: C9 H15 B10 N S
• Calculated formula: C9 H15 B10 N S
• SMILES: s1c(nc2ccccc12)[B]1234[BH]567[CH]89%10[BH]%1146[BH]463[CH]3%12%13[BH]%1424[BH]215[BH]178[BH]3%142[BH]%10%131[BH]9%116%12
• 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: 16.4854 ± 0.0006 Å
• b: 9.7782 ± 0.0004 Å
• c: 19.2767 ± 0.0007 Å
• α: 90°
• β: 113.47 ± 0.002°
• γ: 90°
• Cell volume: 2850.28 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0563
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No