Information card for entry 7116480

Structure parameters

• Formula: C25 H35 F6 Ir N3 P
• Calculated formula: C25 H35 F6 Ir N3 P
• SMILES: C12NC=CN1C(C)=[N](c1c(cccc1C(C)C)C(C)C)[Ir]134=2[CH]2CC[CH]1=[CH]3CC[CH]4=2.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Imine-functionalised protic NHC complexes of Ir: direct formation by C-H activation.
• Authors of publication: He, Fan; Braunstein, Pierre; Wesolek, Marcel; Danopoulos, Andreas A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 14
• Pages of publication: 2814
• a: 10.275 ± 0.0004 Å
• b: 10.7121 ± 0.0004 Å
• c: 13.6503 ± 0.0005 Å
• α: 105.834 ± 0.001°
• β: 110.036 ± 0.001°
• γ: 97.403 ± 0.001°
• Cell volume: 1316.23 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0448
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No