Information card for entry 7237943

Structure parameters

• Formula: C50 H35 Cl3 N2 O4 S2
• Calculated formula: C50 H35 Cl3 N2 O4 S2
• Title of publication: High-efficiency pure blue thermally activated delayed fluorescence emitters with a preferentially horizontal emitting dipole orientation via a spiro-linked double D–A molecular architecture
• Authors of publication: Zeng, Xuan; Pan, Kuan-Chung; Lee, Wei-Kai; Gong, Shaolong; Ni, Fan; Xiao, Xiao; Zeng, Weixuan; Xiang, Yepeng; Zhan, Lisi; Zhang, Yu; Wu, Chung-Chih; Yang, Chuluo
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 35
• Pages of publication: 10851
• a: 12.3771 ± 0.0003 Å
• b: 37.6178 ± 0.0007 Å
• c: 9.1884 ± 0.0002 Å
• α: 90°
• β: 104.958 ± 0.002°
• γ: 90°
• Cell volume: 4133.15 ± 0.16 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0637
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No