Information card for entry 4103500

Structure parameters

• Formula: C23 H32 B10
• Calculated formula: C23 H32 B10
• SMILES: [B]12345C(=C(C(=C([C]6784[BH]491[BH]1%106[BH]6%117[BH]7%12%10[BH]%1091[BH]134[BH]342[BH]67([BH]%12%1013)[C]58%114C)CC)c1ccccc1)c1ccccc1)CC
• 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: 8.9391 ± 0.0011 Å
• b: 17.6712 ± 0.0019 Å
• c: 16.0679 ± 0.0017 Å
• α: 90°
• β: 91.454 ± 0.002°
• γ: 90°
• Cell volume: 2537.3 ± 0.5 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: 0.1269
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.2479
• Weighted residual factors for all reflections included in the refinement: 0.296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No