Information card for entry 4063255

Structure parameters

• Formula: C17 H22 F5 Ir O2
• Calculated formula: C17 H22 F5 Ir O2
• SMILES: [Ir]12345([O]=C(C)C=C(O1)C)(C(F)(F)C(F)(F)F)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• Title of publication: Variable-Temperature NMR Determination of the Barriers to Rotation about the Ir-C σ-Bond in a Series of Primary Perfluoroalkyl Iridium Complexes [IrCp*{(CF2)nCF3}(PMe3)2]+X- [n =1, 2, 3, 5, 7, 9, 11; X =I, OTf]
• Authors of publication: Cheryl J. Bourgeois; Hui Huang; Roman B. Larichev; Lev N. Zakharov; Arnold L. Rheingold; Russell P. Hughes
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Pages of publication: 264 - 271
• a: 14.187 ± 0.003 Å
• b: 8.671 ± 0.0017 Å
• c: 15.227 ± 0.003 Å
• α: 90°
• β: 97.669 ± 0.003°
• γ: 90°
• Cell volume: 1856.4 ± 0.6 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.026
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No