Information card for entry 7008931

Structure parameters

• Formula: C16 H24 F7 I Ir P
• Calculated formula: C16 H24 F7 I Ir P
• SMILES: [Ir]1234(I)([P](C)(C)C)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)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: 8.68413 ± 0.00004 Å
• b: 13.6408 ± 0.0002 Å
• c: 18.0396 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2136.94 ± 0.05 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 6
• 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: 0.0739
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections: 0.1517
• Weighted residual factors for significantly intense reflections: 0.149
• Goodness-of-fit parameter for all reflections: 1.068
• Goodness-of-fit parameter for significantly intense reflections: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No