Information card for entry 4068187

Structure parameters

• Common name: (CF3-PCP)Ir(MeP(C2F5)2)CO
• Formula: C18 H10 F22 Ir O P3
• Calculated formula: C18 H10 F22 Ir O P3
• 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: 11.0551 ± 0.0001 Å
• b: 16.0954 ± 0.0002 Å
• c: 16.1451 ± 0.0002 Å
• α: 90°
• β: 107.002 ± 0.001°
• γ: 90°
• Cell volume: 2747.24 ± 0.06 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: 0.0334
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections included in the refinement: 0.0476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No