Information card for entry 4063709

Structure parameters

• Common name: (CF3PCP)Ir(H)(Cl)2-NEt3H+
• Formula: C18 H24 Cl2 F12 Ir N P2
• Calculated formula: C18 H24 Cl2 F12 Ir N P2
• SMILES: [IrH]12(c3c(cccc3C[P]1(C(F)(F)F)C(F)(F)F)C[P]2(C(F)(F)F)C(F)(F)F)(Cl)Cl.[NH+](CC)(CC)CC
• 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: 14.8697 ± 0.0003 Å
• b: 19.7321 ± 0.0004 Å
• c: 18.6739 ± 0.0003 Å
• α: 90°
• β: 103.331 ± 0.001°
• γ: 90°
• Cell volume: 5331.48 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.065
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No