Information card for entry 7054883

Structure parameters

• Formula: C43.5 H27 Cl2 F4 Ir N2 O4
• Calculated formula: C43.5 H27 Cl2 F4 Ir N2 O4
• SMILES: c12ccccc1oc1c3ccc(cc3[Ir]34([O]=C(C=C(O3)C)C)([n]21)c1c(c2oc3c(cccc3)[n]42)ccc(c1)c1cc(F)cc(F)c1)c1cc(F)cc(F)c1.C(Cl)(Cl)(Cl)Cl
• Title of publication: Highly phosphorescent iridium(iii) complexes based on 2-(biphenyl-4-yl)benzo[d]oxazole derivatives: synthesis, structures, properties and DFT calculations
• Authors of publication: Niu, Zhi-Gang; Zheng, Tao; Su, You-Hui; Wang, Peng-Jiang; Li, Xiao-Yan; Cui, Feng; Liang, Jiao; Li, Gao-Nan
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 8
• Pages of publication: 6025
• a: 14.8134 ± 0.00016 Å
• b: 14.8134 ± 0.00016 Å
• c: 17.0733 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3746.51 ± 0.1 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No