Information card for entry 4111640

Structure parameters

• Formula: C18 H27 F6 I Ir P
• Calculated formula: C18 H27 F6 I Ir P
• SMILES: [Ir]1234(I)([P](C)(C)C)(C/C=C(F)/C(F)(F)C(F)(F)F)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• 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: 14.8066 ± 0.0011 Å
• b: 9.0186 ± 0.0007 Å
• c: 16.9374 ± 0.0012 Å
• α: 90°
• β: 103.559 ± 0.001°
• γ: 90°
• Cell volume: 2198.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0314
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No