Information card for entry 4121847

Structure parameters

• Formula: C10 H16 B10
• Calculated formula: C10 H16 B10
• SMILES: [C]12345[CH]678[B]9%102(c2c(C=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: Transition-Metal-Mediated Three-Component Cascade Cyclization: Selective Cage B-C(sp(2)) Coupling of Carborane with Aromatics and Synthesis of Carborane-Fused Tricyclics.
• Authors of publication: Quan, Yangjian; Qiu, Zaozao; Xie, Zuowei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 21
• Pages of publication: 7599 - 7602
• a: 24.5147 ± 0.0017 Å
• b: 7.0276 ± 0.0005 Å
• c: 17.2539 ± 0.0014 Å
• α: 90°
• β: 110.603 ± 0.005°
• γ: 90°
• Cell volume: 2782.4 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1326
• Residual factor for significantly intense reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.2182
• Weighted residual factors for all reflections included in the refinement: 0.2663
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No