Information card for entry 4080930

Structure parameters

• Formula: C27 H30 F6 Ir N P2
• Calculated formula: C27 H30 F6 Ir N P2
• SMILES: [Ir]1234([P](c5c(C[NH2]1)cccc5)(c1ccccc1)c1ccccc1)[CH]1=[CH]2CC[CH]3=[CH]4CC1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Primary Amine Functionalized N-Heterocyclic Carbene Complexes of Iridium: Synthesis, Structure, and Catalysis
• Authors of publication: O, Wylie W. N.; Lough, Alan J.; Morris, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 14
• Pages of publication: 3808
• a: 10.0278 ± 0.0006 Å
• b: 11.2097 ± 0.0008 Å
• c: 13.6893 ± 0.001 Å
• α: 105.988 ± 0.003°
• β: 104.585 ± 0.004°
• γ: 108.488 ± 0.004°
• Cell volume: 1302.24 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No