Information card for entry 4063702

Structure parameters

• Common name: (CF3PCP)Ir(H)(CO)(H2O)+SbF6-
• Formula: C13 H10 F18 Ir O2 P2 Sb
• Calculated formula: C13 H10 F18 Ir O2 P2 Sb
• SMILES: [IrH]12([P](Cc3c2c(ccc3)C[P]1(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)(C#[O])[OH2].[Sb](F)(F)([F-])(F)(F)F
• Title of publication: Acceptor PCP Pincer Iridium Chemistry: (CF3PCP)IrIIICoordination Properties
• Authors of publication: Adams, Jeramie J.; Lau, Ade; Arulsamy, Navamoney; Roddick, Dean M.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 4
• Pages of publication: 689
• a: 10.0745 ± 0.0003 Å
• b: 18.4775 ± 0.0006 Å
• c: 13.7873 ± 0.0004 Å
• α: 90°
• β: 100.019 ± 0.002°
• γ: 90°
• Cell volume: 2527.39 ± 0.13 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No