Information card for entry 4003541

Structure parameters

• Formula: C23 H13.5 N O S
• Calculated formula: C23 H15 N O S
• SMILES: s1c(c2ccc(cc2)C(=O)n2c3c(c4c2cccc4)cccc3)ccc1
• Title of publication: Toward Achieving Single-Molecule White Electroluminescence from Dual Emission of Fluorescence and Phosphorescence
• Authors of publication: Chen, Hao; Deng, Yihua; Zhu, Xiangyu; Wang, Lu; Lv, Lei; Wu, Xiaoxi; Li, Zijie; Shi, Qinqin; Peng, Aidong; Peng, Qian; Shuai, Zhigang; Zhao, Zujin; Chen, Huajie; Huang, Hui
• Journal of publication: Chemistry of Materials
• Year of publication: 2020
• a: 6.2132 ± 0.0002 Å
• b: 15.7432 ± 0.0006 Å
• c: 17.4235 ± 0.0007 Å
• α: 90°
• β: 94.8272 ± 0.0012°
• γ: 90°
• Cell volume: 1698.25 ± 0.11 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No