Information card for entry 7016892

Structure parameters

• Common name: [(?-CF3PCPH)Ir(H)(CO)(PPh3)]2
• Formula: C62 H48 F24 Ir2 O2 P6
• Calculated formula: C62 H46 F24 Ir2 O2 P6
• SMILES: [Ir]1([P](Cc2cc(ccc2)C[P]([Ir]([P](Cc2cc(ccc2)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])(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: 15.988 ± 0.0006 Å
• b: 20.5558 ± 0.0007 Å
• c: 20.3552 ± 0.0007 Å
• α: 90°
• β: 94.474 ± 0.002°
• γ: 90°
• Cell volume: 6669.3 ± 0.4 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: 0.0867
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No