Information card for entry 4134630

Structure parameters

• Formula: C29 H36 B10 N2 O3 S2
• Calculated formula: C29 H36 B10 N2 O3 S2
• SMILES: S(c1ccc(O[B]2345[C]678([C]9%10%11(C(C)C)[BH]%1226[BH]26%10[BH]%104%12[BH]4%125[B]537(Oc3ccc(SC)cc3)[BH]389[BH]745[BH]%1123[BH]6%10%127)C(=O)Nc2cccc3cccnc23)cc1)C
• 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: 8.7666 ± 0.0013 Å
• b: 11.1964 ± 0.0018 Å
• c: 17.168 ± 0.003 Å
• α: 100.936 ± 0.005°
• β: 99.267 ± 0.005°
• γ: 94.811 ± 0.005°
• Cell volume: 1621.5 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No