Information card for entry 4122844

Structure parameters

• Formula: C13 H20 B10 O2
• Calculated formula: C13 H20 B10 O2
• SMILES: [C]12345[CH]678[BH]9%102[B]2%113(C(=C(OC1=O)c1ccccc1)CC)[BH]134[BH]456[BH]563[BH]3%111[BH]1%102[BH]279[BH]845[BH]6312
• 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: 6.6623 ± 0.0004 Å
• b: 11.3564 ± 0.0007 Å
• c: 12.8542 ± 0.0008 Å
• α: 69.376 ± 0.001°
• β: 75.686 ± 0.001°
• γ: 78.945 ± 0.001°
• Cell volume: 876.07 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No