Information card for entry 4105273

Structure parameters

• Formula: C31 H44 F4 Ir O P2
• Calculated formula: C31 H44 F4 Ir O P2
• SMILES: [IrH]12([P](Cc3c2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)Oc1c(F)c(F)c(c(F)c1F)C
• 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: 10.7003 ± 0.0009 Å
• b: 14.8286 ± 0.0013 Å
• c: 20.0664 ± 0.0018 Å
• α: 90°
• β: 100.499 ± 0.002°
• γ: 90°
• Cell volume: 3130.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0367
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No