Information card for entry 4064196

Structure parameters

• Formula: C41 H61 Cl Ir P
• Calculated formula: C41 H61 Cl Ir P
• SMILES: [Ir]123([P](c4ccccc4c4c(cc(cc4C(C)C)C(C)C)C(C)C)(C4CCCCC4)C4CCCCC4)([CH]4=[CH]1CC[CH]3=[CH]2CC4)Cl
• 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: 18.787 ± 0.002 Å
• b: 9.3296 ± 0.0011 Å
• c: 22.156 ± 0.003 Å
• α: 90°
• β: 108.885 ± 0.004°
• γ: 90°
• Cell volume: 3674.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1608
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No