Information card for entry 4121402

Structure parameters

• Formula: C21 H23 Cl Ir N O
• Calculated formula: C21 H23 Cl Ir N O
• SMILES: [Ir]12345(Cl)(Oc6c(c7[n]1cccc7)cccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Oxygen atom transfer to a half-sandwich iridium complex: clean oxidation yielding a molecular product.
• Authors of publication: Turlington, Christopher R.; White, Peter S.; Brookhart, Maurice; Templeton, Joseph L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 10
• Pages of publication: 3981 - 3994
• a: 7.2221 ± 0.0001 Å
• b: 14.9351 ± 0.0002 Å
• c: 17.0443 ± 0.0002 Å
• α: 90°
• β: 93.767 ± 0.001°
• γ: 90°
• Cell volume: 1834.47 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0214
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.0472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No