Information card for entry 7008930

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)(F)C(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: 23.0016 ± 0.0003 Å
• b: 23.0016 ± 0.0003 Å
• c: 8.1951 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4335.81 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.288
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No