Information card for entry 7008928

Structure parameters

• Formula: C14 H15 F7 I Ir O
• Calculated formula: C14 H15 F7 I Ir O
• SMILES: [Ir]1234(I)([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)(C#[O])C(F)(C(F)(F)F)C(F)(F)F
• 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: 8.999 ± 0.009 Å
• b: 14.477 ± 0.005 Å
• c: 13.553 ± 0.007 Å
• α: 90°
• β: 94.32 ± 0.04°
• γ: 90°
• Cell volume: 1761 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1081
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections: 0.1988
• Weighted residual factors for significantly intense reflections: 0.1692
• Goodness-of-fit parameter for all reflections: 1.039
• Goodness-of-fit parameter for significantly intense reflections: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No