Information card for entry 1550585

Structure parameters

• Formula: C43 H24 F6 Ir N5 S2
• Calculated formula: C43 H24 F6 Ir N5 S2
• SMILES: C(c1ccc2c(c1)[Ir]13(c4c(ccc(C(F)(F)F)c4)c4c5ccccc5nc[n]14)([n]1c2c2ccccc2nc1)[S]=C(n1c2ccccc2c2ccccc12)S3)(F)(F)F
• Title of publication: Rapid room temperature synthesis of red iridium(III) complexes containing four-membered Ir-S-C-S chelating ring for highly efficient OLEDs with EQE over 30%
• Authors of publication: Lu, Guang-Zhao; Su, ning; Yang, Huiqing; Zhu, Qi; Zhang, Wen-Wei; Zheng, Youxuan; Zhou, Liang; Zuo, Jing-Lin; Chen, Zhao-Xu; Zhang, Hongjie
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 8.4135 ± 0.0005 Å
• b: 22.5714 ± 0.0013 Å
• c: 19.5667 ± 0.0012 Å
• α: 90°
• β: 95.368 ± 0.001°
• γ: 90°
• Cell volume: 3699.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0718
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No