Information card for entry 4063707

Structure parameters

• Common name: (CF3PCP)Ir(dfmp)2
• Formula: C22 H13 F32 Ir P4
• Calculated formula: C22 H13 F32 Ir P4
• SMILES: [Ir]12(c3c(cccc3C[P]1(C(F)(F)F)C(F)(F)F)C[P]2(C(F)(F)F)C(F)(F)F)([P](C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)C)[P](C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)C
• Title of publication: Acceptor PCP Pincer Iridium(I) Chemistry: Stabilization of Nonmeridional PCP Coordination Geometries
• Authors of publication: Adams, Jeramie J.; Arulsamy, Navamoney; Roddick, Dean M.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 4
• Pages of publication: 697
• a: 9.9726 ± 0.0003 Å
• b: 10.3211 ± 0.0003 Å
• c: 18.2226 ± 0.0005 Å
• α: 74.975 ± 0.001°
• β: 78.646 ± 0.001°
• γ: 68.139 ± 0.001°
• Cell volume: 1670.67 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections included in the refinement: 0.0476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No