Information card for entry 4134631

Structure parameters

• Formula: C17 H28 B10 N2 O2
• Calculated formula: C17 H28 B10 N2 O2
• SMILES: N(C(=O)[C]1234[C]567(C)[BH]891[B]1%102(OC(C)(C)C)[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)c1cccc2cccnc12
• 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: 6.9003 ± 0.0004 Å
• b: 11.8511 ± 0.0007 Å
• c: 14.2073 ± 0.0008 Å
• α: 78.8301 ± 0.0019°
• β: 81.9861 ± 0.0017°
• γ: 85.1877 ± 0.0017°
• Cell volume: 1126.74 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1238
• Residual factor for significantly intense reflections: 0.0952
• Weighted residual factors for significantly intense reflections: 0.1869
• Weighted residual factors for all reflections included in the refinement: 0.2004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No