Information card for entry 4115254

Structure parameters

• Formula: C28 H27 I2 Ir O P2 S
• Calculated formula: C28 H27 I2 Ir O P2 S
• SMILES: [Ir]1(I)(I)([P](CP(=[S]1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])CC
• Title of publication: Steric and Electronic Effects on the Reactivity of Rh and Ir Complexes Containing P-S, P-P, and P-O Ligands. Implications for the Effects of Chelate Ligands in Catalysis
• Authors of publication: Luca Gonsalvi; Harry Adams; Glenn J. Sunley; Evert Ditzel; Anthony Haynes
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 13597 - 13612
• a: 10.2276 ± 0.001 Å
• b: 16.9486 ± 0.0017 Å
• c: 17.2942 ± 0.0016 Å
• α: 90°
• β: 102.196 ± 0.002°
• γ: 90°
• Cell volume: 2930.2 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0477
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No