Information card for entry 4123503

Structure parameters

• Formula: C10 H18 B10
• Calculated formula: C10 H18 B10
• SMILES: [C]12345[C]678(C)[BH]9%102[BH]2%113[B]3%124(c4c(C1)cccc4)[BH]156[BH]45%12[BH]6%113[BH]3%102[BH]279[BH]814[BH]5632
• 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: 10.246 ± 0.003 Å
• b: 13.688 ± 0.004 Å
• c: 10.528 ± 0.003 Å
• α: 90°
• β: 91.892 ± 0.007°
• γ: 90°
• Cell volume: 1475.7 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.1543
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.1977
• Weighted residual factors for all reflections included in the refinement: 0.2474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No