Information card for entry 1554633

Structure parameters

• Formula: C53 H42 F6 Ir N3 S2
• Calculated formula: C53 H42 F6 Ir N3 S2
• SMILES: C(c1ccc2c(c1)[Ir]13([n]4c(c5c3cc(cc5)C(F)(F)F)c3ccccc3cc4)([n]3c2c2ccccc2cc3)[S]=C(n2c3ccc(cc3c3c2ccc(C(C)(C)C)c3)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: 11.3 ± 0.02 Å
• b: 15.22 ± 0.03 Å
• c: 16.31 ± 0.03 Å
• α: 79.22 ± 0.03°
• β: 79.11 ± 0.03°
• γ: 82.46 ± 0.03°
• Cell volume: 2693 ± 9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1274
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.1988
• Weighted residual factors for all reflections included in the refinement: 0.2324
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No