Information card for entry 7225216

Structure parameters

• Chemical name: Ir-3c
• Formula: C54 H34 F6 Ir N3 O5
• Calculated formula: C54 H30 F6 Ir N3 O5
• SMILES: [Ir]123([n]4c(c5c1cc(F)c(c5F)C(=O)c1ccccc1)cccc4)([n]1c(c4c2cc(F)c(c4F)C(=O)c2ccccc2)cccc1)[n]1c(c2c3cc(F)c(c2F)C(=O)c2ccccc2)cccc1.O.O
• 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: 19.19 ± 0.003 Å
• b: 10.3544 ± 0.0016 Å
• c: 23.935 ± 0.004 Å
• α: 90°
• β: 101.528 ± 0.0019°
• γ: 90°
• Cell volume: 4660 ± 1.3 ų
• Cell temperature: 293.1 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No