Information card for entry 7016894

Structure parameters

• Common name: (CF3PCP)Ir(PPh3)(CO)
• Formula: C31 H22 F12 Ir O P3
• Calculated formula: C31 H22 F12 Ir O P3
• SMILES: [Ir]12([P](Cc3c2c(ccc3)C[P]1(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
• Title of publication: Acceptor (CF(3))PCPH pincer reactivity with (PPh(3))(3)Ir(CO)H.
• Authors of publication: Adams, Jeramie J.; Arulsamy, Navamoney; Roddick, Dean M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 39
• Pages of publication: 10014 - 10019
• a: 10.7409 ± 0.0003 Å
• b: 17.7775 ± 0.0004 Å
• c: 16.8167 ± 0.0004 Å
• α: 90°
• β: 97.867 ± 0.001°
• γ: 90°
• Cell volume: 3180.87 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0274
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.0532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No