Information card for entry 4515420

Structure parameters

• Formula: C64 H29 B F20 Ir N5
• Calculated formula: C64 H29 B F20 Ir N5
• SMILES: [Ir]123([n]4ccccc4c4ccccc24)([n]2ccccc2c2ccccc32)[n]2ccccc2c2[n]1c1ccccc1n2c1ccccc1.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Controlling Ion Distribution for High-Performance Organic Light-Emitting Diodes Based on Sublimable Cationic Iridium(III) Complexes.
• Authors of publication: Ma, Dongxin; Zhang, Chen; Liu, Ruihuan; Qiu, Yong; Duan, Lian
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2018
• Journal volume: 10
• Journal issue: 35
• Pages of publication: 29814 - 29823
• a: 19.05 ± 0.004 Å
• b: 19.381 ± 0.004 Å
• c: 30.191 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11147 ± 4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153.15 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1972
• Residual factor for significantly intense reflections: 0.1862
• Weighted residual factors for significantly intense reflections: 0.3867
• Weighted residual factors for all reflections included in the refinement: 0.4029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.272
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No