Information card for entry 7054881

Structure parameters

• Formula: C45 H35 Ir N2 O4
• Calculated formula: C45 H35 Ir N2 O4
• SMILES: [Ir]123([n]4c5ccccc5oc4c4c2cc(cc4)c2ccc(cc2)C)([n]2c(oc4c2cccc4)c2c3cc(c3ccc(C)cc3)cc2)[O]=C(C)C=C(O1)C
• 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: 11.2055 ± 0.0003 Å
• b: 12.7447 ± 0.0005 Å
• c: 14.5575 ± 0.0005 Å
• α: 65.313 ± 0.004°
• β: 87.69 ± 0.002°
• γ: 77.97 ± 0.003°
• Cell volume: 1844.91 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No