Information card for entry 4119530

Structure parameters

• Formula: C31 H44 Ir O2 P2
• Calculated formula: C32 H48 Ir O2 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)(C)[O]=C(O3)c1ccccc1
• 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: 10.597 ± 0.002 Å
• b: 10.845 ± 0.002 Å
• c: 15.489 ± 0.003 Å
• α: 97.612 ± 0.006°
• β: 96.676 ± 0.006°
• γ: 109.943 ± 0.006°
• Cell volume: 1633.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No