Information card for entry 7054880

Structure parameters

• Formula: C43 H29 F2 Ir N2 O4
• Calculated formula: C43 H29 F2 Ir N2 O4
• SMILES: [Ir]123(OC(=CC(=[O]1)C)C)([n]1c4ccccc4oc1c1ccc(cc31)c1ccc(cc1)F)[n]1c3c(cccc3)oc1c1c2cc(c2ccc(F)cc2)cc1
• 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: 12.8015 ± 0.0006 Å
• b: 21.5451 ± 0.0008 Å
• c: 13.7718 ± 0.0008 Å
• α: 90°
• β: 112.598 ± 0.006°
• γ: 90°
• Cell volume: 3506.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No