Information card for entry 4336592

Structure parameters

• Formula: C46 H44 Cl3 Ir N O P3
• Calculated formula: C46 H44 Cl3 Ir N O P3
• SMILES: [Ir]1(Cl)(Cl)(Cl)([P](CC(C[P]1(c1ccccc1)c1ccccc1)(C)C[P](=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[n]1ccccc1
• Title of publication: Triphos Iridium(III) Halide Complex Photochemistry: Triphos Arm Dissociation
• Authors of publication: Andreas Ross; Paul R. Sharp
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 12645 - 12654
• a: 10.222 ± 0.0006 Å
• b: 24.0503 ± 0.0015 Å
• c: 17.3481 ± 0.0011 Å
• α: 90°
• β: 102.004 ± 0.003°
• γ: 90°
• Cell volume: 4171.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0558
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No