Information card for entry 4063704

Structure parameters

• Common name: (CF3PCP)Ir(NBU)
• Formula: C21 H23 F12 Ir N2 P2
• Calculated formula: C21 H23 F12 Ir N2 P2
• SMILES: [Ir]12([P](Cc3c2c(ccc3)C[P]1(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)[N]1CCCN2CCCCCC=12
• 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: 14.2823 ± 0.0002 Å
• b: 18.7051 ± 0.0002 Å
• c: 19.6477 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5248.92 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0568
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No