Information card for entry 4113058

Structure parameters

• Formula: C32 H51 Ir O P2
• Calculated formula: C32 H51 Ir O P2
• SMILES: [IrH]123([P](Cc4c2c(ccc4)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)[O]=C(c1c3cccc1)C
• Title of publication: Selective Addition to Iridium of Aryl C-H Bonds Ortho to Coordinating Groups. Not Chelation-Assisted
• Authors of publication: Xiawei Zhang; Mira Kanzelberger; Thomas J. Emge; Alan S. Goldman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 13192 - 13193
• a: 19.4491 ± 0.0009 Å
• b: 10.485 ± 0.0005 Å
• c: 15.5406 ± 0.0007 Å
• α: 90°
• β: 100.886 ± 0.001°
• γ: 90°
• Cell volume: 3112.1 ± 0.3 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: 0.0227
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.0482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No