Information card for entry 4103498

Structure parameters

• Formula: C31 H32 B10
• Calculated formula: C31 H32 B10
• SMILES: [C]12345[C]678(C)[BH]9%102[BH]2%113[BH]3%124[B]456(C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)[BH]15%12[BH]6%113[BH]3%102[BH]279[BH]841[BH]5632
• 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: 38.9899 ± 0.0014 Å
• b: 38.9899 ± 0.0014 Å
• c: 12.1613 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 16010.9 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1075
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.2047
• Weighted residual factors for all reflections included in the refinement: 0.2274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No