Information card for entry 4068186

Structure parameters

• Common name: (CF3-PCP)Ir(?-4-C5H8)
• Formula: C17 H15 F12 Ir P2
• Calculated formula: C17 H15 F12 Ir P2
• SMILES: [Ir]12345(c6c(cccc6C[P]1(C(F)(F)F)C(F)(F)F)C[P]2(C(F)(F)F)C(F)(F)F)[CH2]=[CH]3[C]4(=[CH2]5)C
• 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: 10.8217 ± 0.0001 Å
• b: 13.8134 ± 0.0001 Å
• c: 13.9423 ± 0.0001 Å
• α: 90°
• β: 100.13°
• γ: 90°
• Cell volume: 2051.67 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0273
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections included in the refinement: 0.0434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No