Information card for entry 4134629

Structure parameters

• Formula: C31 H42 B10 N2 O8
• Calculated formula: C31 H42 B10 N2 O8
• SMILES: O=C(Nc1cccc2cccnc12)[C]1234[C]567(C(C)C)[BH]891[B]1%102(Oc2cc(OC)cc(OC)c2)[B]2%113(Oc3cc(OC)cc(OC)c3)[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121.O
• Title of publication: Copper-Catalyzed Electrochemical Selective B-H Oxygenation of <i>o</i>-Carboranes at Room Temperature.
• Authors of publication: Au, Yik Ki; Lyu, Hairong; Quan, Yangjian; Xie, Zuowei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 8.91 ± 0.003 Å
• b: 13.323 ± 0.004 Å
• c: 16.77 ± 0.006 Å
• α: 70.5 ± 0.014°
• β: 74.6 ± 0.01°
• γ: 86.737 ± 0.01°
• Cell volume: 1808.1 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.2265
• Weighted residual factors for all reflections included in the refinement: 0.2402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No