Information card for entry 4064197

Structure parameters

• Formula: C26 H31 Cl Ir O2 P
• Calculated formula: C26 H31 Cl Ir O2 P
• SMILES: [Ir](Cl)([P](C1CCCCC1)(C1CCCCC1)c1c(cccc1)c1ccccc1)(C#[O])C#[O]
• 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: 9.155 ± 0.004 Å
• b: 10.415 ± 0.003 Å
• c: 13.757 ± 0.005 Å
• α: 75.18 ± 0.02°
• β: 89.99 ± 0.02°
• γ: 73.371 ± 0.016°
• Cell volume: 1211.3 ± 0.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No