Information card for entry 4123501

Structure parameters

• Formula: C9 H16 B10
• Calculated formula: C9 H16 B10
• SMILES: [C]12345[CH]678[B]9%102(c2c(C1)cccc2)[BH]123[BH]3%114[BH]456[BH]56%11[BH]%1123[BH]2%101[BH]179[BH]845[BH]6%1121
• Title of publication: Palladium-Catalyzed Regioselective Intramolecular Coupling of o-Carborane with Aromatics via Direct Cage B-H Activation.
• Authors of publication: Quan, Yangjian; Xie, Zuowei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Pages of publication: 150310140942007
• a: 6.9513 ± 0.0014 Å
• b: 8.9094 ± 0.0019 Å
• c: 22.121 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1370 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1256
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.1975
• Weighted residual factors for all reflections included in the refinement: 0.2237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No