Information card for entry 7008927

Structure parameters

• Formula: C18 H15 F7 I Ir O
• Calculated formula: C18 H15 F7 I Ir O
• SMILES: [Ir]1234(I)(C#[O])(C(F)(F)c5c(F)c(F)c(F)c(F)c5F)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Syntheses and crystallographic studies of [Ir(η5-C5Me5)(L)(RF)I] (L = CO, PMe3; RF = CF2CF3, CF2CF2CF3, CF2C6F5, CF(CF3)2) complexes. Cone and solid angle steric parameters for perfluoroalkyl ligands
• Authors of publication: Hughes, Russell P.; Smith, Jeremy M.; Liable-Sands, Louise M.; Concolino, Thomas E.; Lam, Kin-Chung; Incarvito, Christopher; Rheingold, Arnold L.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 6
• Pages of publication: 873
• a: 13.373 ± 0.004 Å
• b: 10.85 ± 0.003 Å
• c: 15.33 ± 0.006 Å
• α: 90°
• β: 114.02 ± 0.02°
• γ: 90°
• Cell volume: 2031.7 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.08
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.34
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No