Information card for entry 7234711

Structure parameters

• Formula: C36 H30 Cl6 F4 Ir N3 O4
• Calculated formula: C36 H30 Cl6 F4 Ir N3 O4
• SMILES: c12c(c(c(c(c1)OCC)F)F)c1cc(cc[n]1[Ir]132(c2c(c(c(c(c2)OCC)F)F)c2cc(cc[n]12)C)[n]1c(cccc1)C(=O)O3)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Tuning the oxidation potential of 2-phenylpyridine-based iridium complexes to improve the performance of bluish and white OLEDs
• Authors of publication: Yafei Wang; Ning Sun; Basile F. E. Curchod; Louise Male; Dongge Ma; Jiang Fan; Yu Liu; Weiguo Zhu; Etienne Baranoff
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2016
• Journal volume: 4
• Pages of publication: 3738 - 3746
• a: 11.2797 ± 0.0002 Å
• b: 31.164 ± 0.0005 Å
• c: 11.8865 ± 0.0002 Å
• α: 90°
• β: 111.64 ± 0.002°
• γ: 90°
• Cell volume: 3883.86 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0339
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No