Information card for entry 4111639

Structure parameters

• Formula: C18 H27 F7 Ir P
• Calculated formula: C18 H27 F7 Ir P
• SMILES: [Ir]1234([P](C)(C)C)([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)(C=C)C(C(C(F)(F)F)(F)F)(F)F
• Title of publication: Carbon-Fluorine Bond Activation Coupled with Carbon-Carbon Bond Formation at Iridium. Confirmation of Complete Kinetic Diastereoselectivity at the New Carbon Stereocenter by Intramolecular Trapping Using Vinyl as the Migrating Group
• Authors of publication: Russell P. Hughes; Roman B. Laritchev; Lev N. Zakharov; Arnold L. Rheingold
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 6325 - 6334
• a: 8.7408 ± 0.0005 Å
• b: 25.7847 ± 0.0014 Å
• c: 9.2802 ± 0.0005 Å
• α: 90°
• β: 103.983 ± 0.001°
• γ: 90°
• Cell volume: 2029.58 ± 0.19 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 0.812
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No