Information card for entry 4063699

Structure parameters

• Common name: (CF3PCP)Ir(H)(Cl)(CO)
• Formula: C13 H8 Cl F12 Ir O P2
• Calculated formula: C13 H8 Cl F12 Ir O P2
• SMILES: [IrH]12(Cl)(c3c(cccc3C[P]1(C(F)(F)F)C(F)(F)F)C[P]2(C(F)(F)F)C(F)(F)F)C#[O]
• Title of publication: Acceptor PCP Pincer Iridium Chemistry: (CF3PCP)IrIIICoordination Properties
• Authors of publication: Adams, Jeramie J.; Lau, Ade; Arulsamy, Navamoney; Roddick, Dean M.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 4
• Pages of publication: 689
• a: 7.8078 ± 0.0002 Å
• b: 18.8536 ± 0.0005 Å
• c: 27.1182 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3991.94 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No