Information card for entry 4063701

Structure parameters

• Common name: [(CF3PCP)Ir(H)(CO)]2(u-Cl)+SbF6-
• Formula: C26 H16 Cl F30 Ir2 O2 P4 Sb
• Calculated formula: C26 H16 Cl F30 Ir2 O2 P4 Sb
• SMILES: c12c3cccc1C[P](C(F)(F)F)(C(F)(F)F)[IrH]2([P](C3)(C(F)(F)F)C(F)(F)F)(C#[O])[Cl][IrH]12(c3c(cccc3C[P]2(C(F)(F)F)C(F)(F)F)C[P]1(C(F)(F)F)C(F)(F)F)C#[O].F[Sb](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: 14.2083 ± 0.0005 Å
• b: 15.4906 ± 0.0006 Å
• c: 18.3401 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4036.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No