Information card for entry 4103499

Structure parameters

• Formula: C23 H32 B10
• Calculated formula: C23 H32 B10
• SMILES: [C]12345[C]678(C)[B]9%102(C(=C(C(=C1c1ccccc1)CC)c1ccccc1)CC)[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/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: 12.6407 ± 0.001 Å
• b: 8.9507 ± 0.0008 Å
• c: 22.2876 ± 0.0017 Å
• α: 90°
• β: 98.526 ± 0.002°
• γ: 90°
• Cell volume: 2493.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1397
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No