Information card for entry 1564022

Structure parameters

• Formula: C34 H34 F2 Ir N7 O
• Calculated formula: C34 H34 F2 Ir N7 O
• SMILES: [Ir]123(OC#N)(=C4N(c5c3c(N3C=2N(CCCC)C=C3)ccc5)C=CN4CCCC)[n]2c(cccc2)c2c1cc(F)cc2F.N#CC
• Title of publication: Phosphorescent [3 + 2 + 1] coordinated Ir(iii) cyano complexes for achieving efficient phosphors and their application in OLED devices
• Authors of publication: Wu, Yuan; Yang, Chen; Liu, Jie; Zhang, Meng; Liu, Weiqiang; Li, Wansi; Wu, Chengcheng; Cheng, Gang; Yang, Qingdan; Wei, Guodan; Che, Chi-Ming
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 8.448 ± 0.01 Å
• b: 19.35 ± 0.02 Å
• c: 19.23 ± 0.02 Å
• α: 90°
• β: 95.01 ± 0.02°
• γ: 90°
• Cell volume: 3131 ± 6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0691
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No