Information card for entry 7016893

Structure parameters

• Common name: [(?-CF3PCPH)Ir(H)(CO)(PPh3)]4
• Formula: C124 H96 F48 Ir4 O4 P12
• Calculated formula: C124 H92 F48 Ir4 O4 P12
• SMILES: c1c2cccc1C[P](C(F)(F)F)(C(F)(F)F)[Ir]([P](Cc1cc(ccc1)C[P](C(F)(F)F)(C(F)(F)F)[Ir]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](Cc1cc(ccc1)C[P](C(F)(F)F)(C(F)(F)F)[Ir]([P](Cc1cc(ccc1)C[P]([Ir]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](C2)(C(F)(F)F)C(F)(F)F)C#[O])(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#[O])(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: 35.067 ± 0.002 Å
• b: 12.4089 ± 0.0008 Å
• c: 37.446 ± 0.003 Å
• α: 90°
• β: 117.509 ± 0.001°
• γ: 90°
• Cell volume: 14452.1 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No