Information card for entry 7054882

Structure parameters

• Formula: C43 H31 Ir N2 O4
• Calculated formula: C43 H31 Ir N2 O4
• SMILES: [Ir]123([O]=C(C=C(O1)C)C)([n]1c(oc4c1cccc4)c1c2cc(cc1)c1ccccc1)[n]1c2c(oc1c1c3cc(c3ccccc3)cc1)cccc2
• 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: 10.0973 ± 0.0003 Å
• b: 24.018 ± 0.0009 Å
• c: 14.6736 ± 0.0004 Å
• α: 90°
• β: 100.473 ± 0.003°
• γ: 90°
• Cell volume: 3499.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.059
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No