Information card for entry 4515421

Structure parameters

• Formula: C40 H29 B F4 Ir N5
• Calculated formula: C40 H29 B F4 Ir N5
• SMILES: [Ir]123([n]4ccccc4c4ccccc24)([n]2c(c4c3cccc4)cccc2)[n]2c(c3[n]1c1ccccc1n3c1ccccc1)cccc2.[B](F)(F)(F)[F-]
• 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: 11.306 ± 0.002 Å
• b: 15.847 ± 0.003 Å
• c: 37.356 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6693 ± 2 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: 0.0822
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.2098
• Weighted residual factors for all reflections included in the refinement: 0.2637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.378
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No