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Information card for entry 4517161
Preview
| Coordinates | 4517161.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4517161.cif |
| 250444 | 2020-04-07 | cif/4 Fixing Z values and formulae |
4517161.cif |
| 244860 | 2019-12-03 | cif/ Adding structures of 4517161 via cif-deposit CGI script. |
4517161.cif |
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Users of the data should acknowledge the original authors of the
structural data.