Information card for entry 4064199

Structure parameters

• Formula: C28 H35 Cl Ir O4 P
• Calculated formula: C28 H35 Cl Ir O4 P
• SMILES: [Ir](Cl)([P](C1CCCCC1)(C1CCCCC1)c1c(cccc1)c1c(cccc1OC)OC)(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: 8.631 ± 0.003 Å
• b: 20.819 ± 0.006 Å
• c: 15.561 ± 0.004 Å
• α: 90°
• β: 91.35 ± 0.008°
• γ: 90°
• Cell volume: 2795.4 ± 1.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No