Information card for entry 4122842

Structure parameters

• Formula: C16 H22 B10
• Calculated formula: C16 H22 B10
• SMILES: [CH]1234[CH]567[BH]891[BH]1%102[B]2%113(C(=C\c3ccccc3)\c3ccccc3)[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121
• Title of publication: Iridium Catalyzed Regioselective Cage Boron Alkenylation of o-Carboranes via Direct Cage B-H Activation.
• Authors of publication: Quan, Yangjian; Xie, Zuowei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 44
• Pages of publication: 15513 - 15516
• a: 18.063 ± 0.003 Å
• b: 11.0258 ± 0.0016 Å
• c: 20.374 ± 0.003 Å
• α: 90°
• β: 110.097 ± 0.002°
• γ: 90°
• Cell volume: 3810.6 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1021
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No