Information card for entry 4070209

Structure parameters

• Formula: C18 H23 F5 Ir N3
• Calculated formula: C18 H23 F5 Ir N3
• SMILES: [Ir]12345(NC(=C(C(=[NH]1)C)C#N)C)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)C(F)(F)C(F)(F)F
• 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: 10.033 ± 0.003 Å
• b: 13.649 ± 0.006 Å
• c: 14.624 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2002.6 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0195
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections included in the refinement: 0.0446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No