Information card for entry 4070857

Structure parameters

• Formula: C20 H18 F4 Ir N O3
• Calculated formula: C20 H18 F4 Ir N O3
• SMILES: [Ir]1234([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)(C#[O])(c1c(F)c(F)c(c(F)c1F)C#N)C(=O)OC
• Title of publication: Reaction of Cp*Ir(CO)2with Activated Perfluoroaromatic Compounds: Formation of Metallocarboxylic Acids via Aromatic Nucleophilic Substitution
• Authors of publication: Ke Chan, Pek; Kee Leong, Weng
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 6
• Pages of publication: 1247
• a: 8.2139 ± 0.0005 Å
• b: 9.175 ± 0.0006 Å
• c: 14.0581 ± 0.0009 Å
• α: 73.448 ± 0.001°
• β: 84.546 ± 0.001°
• γ: 75.868 ± 0.001°
• Cell volume: 984.45 ± 0.11 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0177
• Residual factor for significantly intense reflections: 0.0171
• Weighted residual factors for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections included in the refinement: 0.0424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No