Information card for entry 7225754

Structure parameters

• Formula: C38 H34 Cl2 Ir N5 S2
• Calculated formula: C38 H34 Cl2 Ir N5 S2
• SMILES: [Ir]123([S]=N(S1)=C(CC)CC)([n]1c(c4c2cccc4)cc(nc1)c1ccccc1)[n]1c(c2c3cccc2)cc(nc1)c1ccccc1.ClCCl
• Title of publication: Highly Efficient Orange Phosphorescent Organic Light-Emitting Diodes Based on Iridium (III) Complex with Diethyldithiocarbamate (S^S) as the Ancillary Ligand
• Authors of publication: Mei, Qunbo; Chen, Chen; Tian, Ruqiang; Yang, Min; tong, bihai; Hua, Qingfang; Shi, Yujie; Fan, Quli; Ye, Shanghui
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 10.4442 ± 0.0007 Å
• b: 13.1344 ± 0.001 Å
• c: 15.5974 ± 0.0012 Å
• α: 72.086 ± 0.001°
• β: 88.803 ± 0.002°
• γ: 81.704 ± 0.001°
• Cell volume: 2014 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.037
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 3.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No