Information card for entry 4336591

Structure parameters

• Formula: C44 H46 Br2 Cl0 Ir O P3
• Calculated formula: C44 H45 Br2 Ir O P3
• SMILES: [Ir]12(Br)(Br)[P](CC(C[P]1(c1ccccc1)c1ccccc1)(C[P]2(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1.O=C(C)C
• 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: 9.3968 ± 0.0008 Å
• b: 12.1564 ± 0.0011 Å
• c: 18.3349 ± 0.0016 Å
• α: 86.64 ± 0.001°
• β: 82.871 ± 0.001°
• γ: 76.867 ± 0.001°
• Cell volume: 2022.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No