Information card for entry 4068188

Structure parameters

• Common name: [(CF3-PCP)Ir(CO)]2(u-dfepe)
• Formula: C36 H18 F44 Ir2 O2 P6
• Calculated formula: C36 H18 F44 Ir2 O2 P6
• 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](CC[P]([Ir]12([P](Cc3c2c(ccc3)C[P]1(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)C#[O])(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C#[O]
• Title of publication: Investigation of IridiumCF3PCP Pincer Catalytic Dehydrogenation and Decarbonylation Chemistry
• Authors of publication: Adams, Jeramie J.; Arulsamy, Navamoney; Roddick, Dean M.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 4
• Pages of publication: 1439
• a: 14.86 ± 0.0004 Å
• b: 21.4031 ± 0.0006 Å
• c: 27.0002 ± 0.0008 Å
• α: 98.488 ± 0.002°
• β: 99.207 ± 0.002°
• γ: 104.333 ± 0.002°
• Cell volume: 8054 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No