Information card for entry 1550586

Structure parameters

• Formula: C37 H30 F6 Ir N5 S2
• Calculated formula: C37 H29.999 F6 Ir N5 S2
• 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: 13.9038 ± 0.0013 Å
• b: 34.924 ± 0.003 Å
• c: 15.0724 ± 0.0015 Å
• α: 90°
• β: 92.347 ± 0.002°
• γ: 90°
• Cell volume: 7312.7 ± 1.2 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: 0.0689
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No