Information card for entry 4086794

Structure parameters

• Formula: C59 H45 F5 Ir N8 O
• Calculated formula: C59 H45 F5 Ir N8 O
• SMILES: c12ccccc1n(c1ccccc1)c1c3ccc(cc3[Ir]34(c5c(c6[n]3c3ccccc3n6c3ccccc3)ccc(c5)C(C)(C)C)([n]21)[n]1ccccc1c1n4nc(c2c(c(c(c(c2F)F)F)F)F)n1)C(C)(C)C.O
• Title of publication: Ir(III) Phosphors Modified with Fluorine Atoms in Pyridine-1,2,4-triazolyl Ligands for Efficient OLEDs Possessing Low-Efficiency Roll-off
• Authors of publication: Mao, Hui-Ting; Zang, Chun-Xiu; Wen, Li−Li; Shan, Guo-Gang; Sun, Hai-Zhu; Xie, Wen-Fa; Su, Zhong-Min
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 22
• Pages of publication: 3870
• a: 12.818 ± 0.005 Å
• b: 14.214 ± 0.005 Å
• c: 17.963 ± 0.005 Å
• α: 106.327 ± 0.005°
• β: 95.056 ± 0.005°
• γ: 116.094 ± 0.005°
• Cell volume: 2734.2 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No