Information card for entry 7250122

Structure parameters

• Formula: C66 H42 N6
• Calculated formula: C66 H42 N6
• Title of publication: Aggregation-enhanced TADF in deep-red emitters for high-performance OLEDs
• Authors of publication: Huang, Chengrui; Zhou, Jianping; Samedov, Kerim; Zhang, Liang; Peng, Guoqing; Peng, Xiangchao; Chen, Mingxing; Zhang, Dongdong; Cai, Yuanjing
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2025
• a: 24.9637 ± 0.0008 Å
• b: 8.0804 ± 0.0003 Å
• c: 31.0995 ± 0.0013 Å
• α: 90°
• β: 113.36 ± 0.004°
• γ: 90°
• Cell volume: 5759.1 ± 0.4 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1242
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.196
• Weighted residual factors for all reflections included in the refinement: 0.2211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No