Information card for entry 4122845

Structure parameters

• Formula: C16 H33 B10 Ir O3 S
• Calculated formula: C16 H33 B10 Ir O3 S
• SMILES: [Ir]12345([S](=O)(C)C)(OC(=O)[C]6789[C]%10%11%12(C)[BH]%13%146[B]6%1557[BH]578[BH]89%10[BH]9%107[BH]7%155[BH]5%146[BH]6%11%13[BH]%1289[BH]%10756)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• 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: 9.3691 ± 0.0007 Å
• b: 9.8429 ± 0.0008 Å
• c: 13.8368 ± 0.0011 Å
• α: 73.574 ± 0.002°
• β: 82.746 ± 0.002°
• γ: 76.124 ± 0.002°
• Cell volume: 1185.88 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No