Information card for entry 1551958

Structure parameters

• Common name: 2CzSPz
• Chemical name: 2CzDPS
• Formula: C36 H24 N2 O2 S2
• Calculated formula: C36 H24 N2 O2 S2
• SMILES: S(=O)(=O)(c1ccc(N2c3c(Sc4c2cccc4)cccc3)cc1)c1ccccc1n1c2c(c3c1cccc3)cccc2
• Title of publication: A Sterically Hindered Asymmetric D-A-D' Thermally Activated Delayed Fluorescence Emitter for Highly-Efficient Non-doped Organic Light-Emitting Diodes
• Authors of publication: Yang, Zhan; Mao, Zhu; Xu, Chao; Chen, Xiaojie; Zhao, Juan; Yang, Zhiyong; Zhang, Yi; Wu, William; Jiao, Shibo; Liu, Yang; Aldred, Matthew Phillip; Chi, Zhenguo
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 8.0582 ± 0.0002 Å
• b: 13.8661 ± 0.0002 Å
• c: 24.9576 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2788.66 ± 0.1 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No