Information card for entry 4063712

Structure parameters

• Common name: (CF3PCP)Ir(BN)(C2H4)
• Formula: C21 H16 F12 Ir N P2
• Calculated formula: C21 H16 F12 Ir N P2
• SMILES: [Ir]123([P](Cc4c2c(ccc4)C[P]1(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)([N]#Cc1ccccc1)[CH2]=[CH2]3
• 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: 8.0307 ± 0.0003 Å
• b: 33.3109 ± 0.0012 Å
• c: 9.657 ± 0.0003 Å
• α: 90°
• β: 107.707 ± 0.002°
• γ: 90°
• Cell volume: 2460.95 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0588
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No