Information card for entry 4517161

Structure parameters

• Formula: C38 H25 N O S
• Calculated formula: C38 H25 N O S
• SMILES: S1c2c(C3(c4ccccc4N(c4ccc(C(=O)c5ccccc5)cc4)c4ccccc34)c3ccccc13)cccc2
• Title of publication: Achieving Enhanced Thermally Activated Delayed Fluorescence Rates and Shortened Exciton Lifetimes by Constructing Intramolecular Hydrogen Bonding Channels.
• Authors of publication: Wang, Liangying; Cai, Xinyi; Li, BinBin; Li, Mengke; Wang, Zhiheng; Gan, Lin; Qiao, Zhenyang; Xie, Wentao; Liang, Qiumin; Zheng, Nan; Liu, Kunkun; Su, Shi-Jian
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2019
• a: 8.1668 ± 0.0001 Å
• b: 31.2974 ± 0.0002 Å
• c: 10.781 ± 0.0001 Å
• α: 90°
• β: 104.038 ± 0.001°
• γ: 90°
• Cell volume: 2673.32 ± 0.05 ų
• Cell temperature: 103 ± 3 K
• Ambient diffraction temperature: 103 ± 3 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No