Information card for entry 4113056

Structure parameters

• Formula: C30 H48 Ir N O2 P2
• Calculated formula: C30 H48 Ir N O2 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]=N(=O)c1c3cccc1
• 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: 16.0055 ± 0.0009 Å
• b: 11.2575 ± 0.0006 Å
• c: 34.1472 ± 0.0019 Å
• α: 90°
• β: 101.152 ± 0.001°
• γ: 90°
• Cell volume: 6036.5 ± 0.6 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: 0.0303
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No