Information card for entry 4121403

Structure parameters

• Formula: C23 H27 Cl5 Ir N O2
• Calculated formula: C23 H27 Cl5 Ir N O2
• SMILES: [Ir]12345(Cl)(Oc6ccccc6c6n(=[O]1)cccc6)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.ClCCl.ClCCl
• 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: 9.1491 ± 0.0004 Å
• b: 10.4209 ± 0.0004 Å
• c: 14.3917 ± 0.0006 Å
• α: 75.867 ± 0.002°
• β: 87.839 ± 0.002°
• γ: 74.111 ± 0.002°
• Cell volume: 1279.14 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0225
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No