Information card for entry 4121405

Structure parameters

• Formula: C62 H39 B Cl F30 Ir N2 O
• Calculated formula: C62 H39 B Cl F30 Ir N2 O
• 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: 13.1858 ± 0.0003 Å
• b: 20.15 ± 0.0005 Å
• c: 24.1403 ± 0.0006 Å
• α: 90°
• β: 100.181 ± 0.001°
• γ: 90°
• Cell volume: 6312.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No