Information card for entry 4063706

Structure parameters

• Common name: (CF3PCP)Ir(dfmp)
• Formula: C17 H10 F22 Ir P3
• Calculated formula: C17 H10 F22 Ir P3
• SMILES: [Ir]12(c3c(cccc3C[P]2(C(F)(F)F)C(F)(F)F)C[P]1(C(F)(F)F)C(F)(F)F)[P](C(F)(F)C(F)(F)F)(C(F)(C(F)(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: 9.9471 ± 0.0005 Å
• b: 10.4465 ± 0.0005 Å
• c: 12.7117 ± 0.0006 Å
• α: 89.28 ± 0.002°
• β: 84.591 ± 0.002°
• γ: 77.878 ± 0.002°
• Cell volume: 1285.66 ± 0.11 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: 0.0525
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No