Information card for entry 4063710

Structure parameters

• Common name: (CF3PCP)Ir(COD).2benzene
• Formula: C32 H31 F12 Ir P2
• Calculated formula: C32 H31 F12 Ir P2
• SMILES: [Ir]12345(c6c(cccc6C[P]1(C(F)(F)F)C(F)(F)F)C[P]2(C(F)(F)F)C(F)(F)F)[CH]1=[CH]3CC[CH]4=[CH]5CC1.c1ccccc1.c1ccccc1
• 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: 12.992 ± 0.0004 Å
• b: 18.4778 ± 0.0005 Å
• c: 26.8556 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6447.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No