Information card for entry 7225215

Structure parameters

• Chemical name: Ir-3a
• Formula: C41 H27 F4 Ir N2 O4
• Calculated formula: C41 H27 F4 Ir N2 O4
• SMILES: [Ir]123(OC(=CC(=[O]1)C)C)([n]1c(c4c2cc(F)c(c4F)C(=O)c2ccccc2)cccc1)[n]1c(c2c3cc(F)c(c2F)C(=O)c2ccccc2)cccc1
• Title of publication: Novel bis- and tris-cyclometalated iridium(III) complexes bearing a benzoyl group on each fluorinated 2-phenylpyridinate ligand aimed at development of blue phosphorescent materials for OLED
• Authors of publication: Okamura, Naoki; Nakamura, Taiyo; Yagi, Shigeyuki; Maeda, Takeshi; Nakazumi, Hiroyuki; Fujiwara, Hideki; Koseki, Shiro
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 41.393 ± 0.009 Å
• b: 8.1687 ± 0.0014 Å
• c: 23.774 ± 0.005 Å
• α: 90°
• β: 120.926 ± 0.002°
• γ: 90°
• Cell volume: 6896 ± 2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.0459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No