Information card for entry 4070210

Structure parameters

• Formula: C15 H20 F5 Ir O2
• Calculated formula: C15 H20 F5 Ir O2
• SMILES: C(C(F)(F)F)(F)(F)[Ir]12345([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)OC(=[O]5)CC
• Title of publication: A Monomeric Perfluoroalkyl Iridium(III) Amido Complex with an Ir═N Double Bond and Its Reactions To Activate sp3Carbon−Hydrogen Bonds at Room Temperature
• Authors of publication: Yuan, Jian; Hughes, Russell P.; Rheingold, Arnold L.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 16
• Pages of publication: 4646
• a: 8.4966 ± 0.0004 Å
• b: 21.7464 ± 0.001 Å
• c: 9.1906 ± 0.0004 Å
• α: 90°
• β: 99.82 ± 0.001°
• γ: 90°
• Cell volume: 1673.27 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0218
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.0361
• Weighted residual factors for all reflections included in the refinement: 0.0369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No