Information card for entry 4105270

Structure parameters

• Formula: C35.25 H52 F5 Ir O P2
• Calculated formula: C35.125 H52 F5 Ir O P2
• 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: 11.2722 ± 0.0008 Å
• b: 30.082 ± 0.002 Å
• c: 11.4828 ± 0.0008 Å
• α: 90°
• β: 116.13 ± 0.001°
• γ: 90°
• Cell volume: 3495.8 ± 0.4 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: 0.039
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No