Information card for entry 4102955

Structure parameters

• Formula: C54 H45 Cl Ir P3
• Calculated formula: C54 H45 Cl Ir P3
• SMILES: [Ir]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Fluxionality of [(Ph3P)3M(X)] (M = Rh, Ir). The Red and Orange Forms of [(Ph3P)3Ir(Cl)]. Which Phosphine Dissociates Faster from Wilkinson's Catalyst?
• Authors of publication: Jenni Goodman; Vladimir V. Grushin; Roman B. Larichev; Stuart A. Macgregor; William J. Marshall; D. Christopher Roe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 12013 - 12026
• a: 19.358 ± 0.003 Å
• b: 12.646 ± 0.002 Å
• c: 18.038 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4415.7 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0898
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No