Information card for entry 4103501

Structure parameters

• Formula: C13 H22 B10
• Calculated formula: C13 H22 B10
• SMILES: [B]12345C(=C6C(=C([C]7894[BH]4%101[BH]1%117[BH]7%128[BH]8%13%11[BH]%11%101[BH]134[BH]342[BH]78([BH]%13%1113)[C]59%124C)C)C=CC=C6)C
• Title of publication: Palladium/Nickel-Cocatalyzed Cycloaddition of 1,3-Dehydro-o-Carborane with Alkynes. Facile Synthesis of C,B-Substituted Carboranes
• Authors of publication: Zaozao Qiu; Zuowei Xie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 16085 - 16093
• a: 9.311 ± 0.006 Å
• b: 7.728 ± 0.005 Å
• c: 24.422 ± 0.016 Å
• α: 90°
• β: 91.05 ± 0.012°
• γ: 90°
• Cell volume: 1757 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.138
• Residual factor for significantly intense reflections: 0.0899
• Weighted residual factors for significantly intense reflections: 0.2508
• Weighted residual factors for all reflections included in the refinement: 0.3104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No