Information card for entry 4515488

Structure parameters

• Formula: C56 H34 F16 Ir N4 P
• Calculated formula: C56 H34 F16 Ir N4 P
• SMILES: [n]12ccc(C)cc1c1cc(C)cc[n]1[Ir]132([n]2c4ccccc4ccc2c2cc(c(c(c12)F)c1ccc(cc1)C(F)(F)F)F)[n]1c2ccccc2ccc1c1cc(c(c(c31)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: 26.5472 ± 0.0011 Å
• b: 26.5472 Å
• c: 38.495 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 23494.8 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1759
• Weighted residual factors for all reflections included in the refinement: 0.19
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No