Information card for entry 4119526

Structure parameters

• Formula: C31 H46 F3 Ir O P2
• Calculated formula: C31 H46 F3 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(OC3)c(c(c(c1)F)F)F
• Title of publication: Cleavage of Ether, Ester, and Tosylate C(sp3)-O Bonds by an Iridium Complex, Initiated by Oxidative Addition of C-H Bonds. Experimental and Computational Studies
• Authors of publication: Sabuj Kundu; Jongwook Choi; David Y. Wang; Yuriy Choliy; Thomas J. Emge; Karsten Krogh-Jespersen; Alan S. Goldman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 5127 - 5143
• a: 10.7204 ± 0.0003 Å
• b: 11.6493 ± 0.0003 Å
• c: 13.4921 ± 0.0003 Å
• α: 102.108 ± 0.001°
• β: 96.18 ± 0.001°
• γ: 110.906 ± 0.001°
• Cell volume: 1507.99 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0221
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections included in the refinement: 0.0485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No