Information card for entry 1554634

Structure parameters

• Formula: C45 H28 F6 Ir N3 S2
• Calculated formula: C45 H28 F6.003 Ir N3 S2
• SMILES: C(c1ccc2c(c1)[Ir]13([n]4c2c2ccccc2cc4)([n]2ccc4ccccc4c2c2ccc(C(F)(F)F)cc32)[S]=C(N(c2ccccc2)c2ccccc2)S1)(F)(F)F
• Title of publication: A series of red iridium(iii) complexes using flexible dithiocarbamate derivatives as ancillary ligands for highly efficient phosphorescent OLEDs
• Authors of publication: Lu, Guang-Zhao; Wu, Ruixia; Liu, Liang; Zhou, Liang; Zheng, You-Xuan; Zhang, Wen-Wei; Zuo, Jing-Lin; Zhang, Hongjie
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 860
• a: 15.5226 ± 0.0015 Å
• b: 12.6925 ± 0.0012 Å
• c: 20.61 ± 0.002 Å
• α: 90°
• β: 97.559 ± 0.002°
• γ: 90°
• Cell volume: 4025.3 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No