Information card for entry 4064290

Structure parameters

• Formula: C18 H15 Br F11 Ir O2
• Calculated formula: C18 H15 Br F11 Ir O2
• SMILES: [Ir]1234(Br)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(C#[O])C(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
• Title of publication: Unexpected Synthesis of a Perfluoroacyl Complex, Cp*Ir(CO)(COC6F11)Br, by Direct Fluoroalkylation of a CO Ligand, and Elimination of Perfluorocyclohexene by Activation of a γ-C−F Bond
• Authors of publication: Yuan, Jian; Hughes, Russell P.; Rheingold, Arnold L.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 6
• Pages of publication: 1744
• a: 13.1414 ± 0.0009 Å
• b: 18.0238 ± 0.0013 Å
• c: 18.1292 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4294 ± 0.5 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.0571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No