Information card for entry 4074973

Structure parameters

• Formula: C29 H41 F5 Ir N O3 P2
• Calculated formula: C29 H41 F5 Ir N O3 P2
• SMILES: [IrH]12([P](Oc3cccc(c23)O[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C#[O])Nc1c(c(c(c(c1F)F)F)F)F
• Title of publication: Reactions of Anilines and Benzamides with a Fourteen-Electron Iridium(I) Bis(Phosphinite) Complex: N-H Oxidative Addition versus Lewis Base Coordination.
• Authors of publication: Sykes, Alison Cartwright; White, Peter; Brookhart, Maurice
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 7
• Pages of publication: 1664 - 1675
• a: 7.8644 ± 0.0012 Å
• b: 18.856 ± 0.003 Å
• c: 21.332 ± 0.003 Å
• α: 90°
• β: 96.482 ± 0.003°
• γ: 90°
• Cell volume: 3143.1 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No