Information card for entry 4320420

Structure parameters

• Formula: C20 H29 Cl Ir P
• Calculated formula: C20 H29 Cl Ir P
• SMILES: [Ir]123(Cl)([P]4(c5ccccc5)[C@H](C)CC[C@H]4C)[CH]4CC[CH]3=[CH]2CC[CH]1=4
• Title of publication: Synthesis and Structural Characterization of PhP[(C5Me4)2], a Monodentate Chiral Phosphine Derived from Intramolecular C-C Coupling of Tetramethylcyclopentadienyl Groups: An Evaluation of Steric and Electronic Properties
• Authors of publication: Jun Ho Shin; Brian M. Bridgewater; David G. Churchill; Gerard Parkin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 5626 - 5635
• a: 9.8883 ± 0.0004 Å
• b: 13.9564 ± 0.0007 Å
• c: 14.3346 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1978.25 ± 0.16 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0241
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No