Information card for entry 4121404

Structure parameters

• Formula: C54 H37 B Cl2 F24 Ir N O
• Calculated formula: C54 H37 B Cl2 F24 Ir N 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: 12.814 ± 0.0002 Å
• b: 13.721 ± 0.0002 Å
• c: 18.1145 ± 0.0003 Å
• α: 106.177 ± 0.001°
• β: 110.323 ± 0.001°
• γ: 98.016 ± 0.001°
• Cell volume: 2767.98 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0598
• 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: Yes
• Has Fobs: No