Information card for entry 4105268

Structure parameters

• Formula: C31 H49 Ir O P2
• Calculated formula: C31 H49 Ir O P2
• SMILES: [Ir]123([P](Cc4c2c(ccc4)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)c1c(cccc1)OC3
• Title of publication: Cleavage of sp3 C-O Bonds via Oxidative Addition of C-H Bonds
• Authors of publication: Jongwook Choi; Yuriy Choliy; Xiawei Zhang; Thomas J. Emge; Karsten Krogh-Jespersen; Alan S. Goldman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 15627 - 15629
• a: 10.9042 ± 0.0012 Å
• b: 18.895 ± 0.002 Å
• c: 15.2167 ± 0.0016 Å
• α: 90°
• β: 109.945 ± 0.002°
• γ: 90°
• Cell volume: 2947.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No