Information card for entry 4003318

Structure parameters

• Formula: C51 H39 Ir N3 O3 P
• Calculated formula: C51 H39 Ir N3 O3 P
• SMILES: P1(=O)(c2c(cc3[Ir]45([O]=C(C)C=C(O4)C)([n]4ccccc4c3c2)[n]2ccccc2c2c5cc(N(c3ccccc3)c3ccccc3)cc2)c2ccccc12)c1ccccc1
• Title of publication: Asymmetric tris-Heteroleptic IridiumIII Complexes Containing a 9-Phenyl-9-phosphafluorene Oxide Moiety with Enhanced Charge Carrier Injection/Transporting Properties for Highly Efficient Solution-Processed Organic Light-Emitting Diodes
• Authors of publication: Xu, Xianbin; Guo, Haoran; Zhao, Jiang; Liu, Boao; Yang, Xiaolong; Zhou, Guijiang; Wu, Zhaoxin
• Journal of publication: Chemistry of Materials
• Year of publication: 2016
• Journal volume: 28
• Journal issue: 23
• Pages of publication: 8556
• a: 13.448 ± 0.002 Å
• b: 15.035 ± 0.002 Å
• c: 15.51 ± 0.003 Å
• α: 115.552 ± 0.003°
• β: 93.416 ± 0.003°
• γ: 109.388 ± 0.003°
• Cell volume: 2592 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1311
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.2092
• Weighted residual factors for all reflections included in the refinement: 0.23
• Goodness-of-fit parameter for all reflections included in the refinement: 1.233
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No