Information card for entry 4515486

Structure parameters

• Formula: C56 H34 F16 Ir N4 P
• Calculated formula: C56 H34 F16 Ir N4 P
• SMILES: c12ccccc1ccc1[n]2[Ir]23(c4c1c(c(c(c4)F)c1ccc(cc1)C(F)(F)F)F)([n]1ccc(cc1c1cc(cc[n]31)C)C)[n]1c3ccccc3ccc1c1c(c(c(cc21)F)c1ccc(cc1)C(F)(F)F)F.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Catalyst-Controlled Regiodivergent C‒H Arylation Site of Fluorinated 2-Arylpyridine Derivatives: Application to Luminescent Iridium(III) Complexes
• Authors of publication: Boyaala, Rabab; Touzani, Rachid; Roisnel, Thierry; Dorcet, Vincent; Caytan, Elsa; Jacquemin, Denis; Boixel, Julien; Guerchais, Véronique; Doucet, Henri; Soulé, Jean-François
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 1320
• a: 16.49 ± 0.002 Å
• b: 22.606 ± 0.002 Å
• c: 13.5064 ± 0.0017 Å
• α: 90°
• β: 90.007 ± 0.005°
• γ: 90°
• Cell volume: 5034.8 ± 1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No