Information card for entry 1554632

Structure parameters

• Formula: C39 H32 F6 Ir N3 O0 S2
• Calculated formula: C39 H32 F6 Ir N3 S2
• SMILES: C(c1ccc2c(c1)[Ir]13([n]4c2c2ccccc2cc4)([n]2c(c4ccc(C(F)(F)F)cc34)c3ccccc3cc2)[S]=C(N(C(C)C)C(C)C)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: 26.026 ± 0.004 Å
• b: 12.94 ± 0.0014 Å
• c: 22.386 ± 0.003 Å
• α: 90°
• β: 97.214 ± 0.004°
• γ: 90°
• Cell volume: 7479.4 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No