Information card for entry 2228651

Structure parameters

• Chemical name: Chlorido(η^4^-cycloocta-1,5- diene)[(pentafluoroethyl)diphenylphosphane]iridium(I)
• Formula: C22 H22 Cl F5 Ir P
• Calculated formula: C22 H22 Cl F5 Ir P
• SMILES: [Ir]123(Cl)([P](c4ccccc4)(c4ccccc4)C(F)(F)C(F)(F)F)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: Chlorido(η^4^-1,5-cyclooctadiene)[(pentafluoroethyl)diphenylphosphane]iridium(I)
• Authors of publication: Choate, Michelle M.; Peters, R. Gregory; Baughman, Russell G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: m72
• a: 10.5498 ± 0.0005 Å
• b: 14.9824 ± 0.0007 Å
• c: 13.9885 ± 0.0007 Å
• α: 90°
• β: 94.579 ± 0.005°
• γ: 90°
• Cell volume: 2203.98 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.075
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes