Information card for entry 4064201

Structure parameters

• Formula: C20 H27 Cl Ir O2 P
• Calculated formula: C20 H27 Cl Ir O2 P
• SMILES: [Ir](Cl)(C#[O])(C#[O])[P](c1ccccc1)(C1CCCCC1)C1CCCCC1
• Title of publication: Steric and Electronic Parameters Characterizing Bulky and Electron-Rich Dialkylbiarylphosphines
• Authors of publication: Diebolt, Olivier; Fortman, George C.; Clavier, Hervé; Slawin, Alexandra M. Z.; Escudero-Adán, Eduardo C.; Benet-Buchholz, Jordi; Nolan, Steven P.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 6
• Pages of publication: 1668
• a: 11.05 ± 0.003 Å
• b: 14.534 ± 0.004 Å
• c: 13.029 ± 0.003 Å
• α: 90°
• β: 92.005 ± 0.007°
• γ: 90°
• Cell volume: 2091.2 ± 0.9 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.0476
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No