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Information card for entry 1554251
Preview
| Coordinates | 1554251.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C37 H36 N4 O4 S |
|---|---|
| Calculated formula | C37 H36 N4 O4 S |
| SMILES | s1c(nc2c1cccc2)c1c(O)cc2Oc3cc(N(CC)CC)ccc3C3(N(N=C(C)C)C(=O)c4c3cccc4)c2c1.O=C(C)C |
| Title of publication | An ESIPT-based fluorescent switch with AIEE, solvatochromism, mechanochromism and photochromism |
| Authors of publication | Liu, Xuedan; Li, Aisen; Xu, Weiqing; Ma, Zhiyong; Jia, Xinru |
| Journal of publication | Materials Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 3 |
| Journal issue | 4 |
| Pages of publication | 620 |
| a | 11.695 ± 0.002 Å |
| b | 19.14 ± 0.004 Å |
| c | 15.289 ± 0.003 Å |
| α | 90° |
| β | 111.7 ± 0.03° |
| γ | 90° |
| Cell volume | 3179.8 ± 1.3 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.082 |
| Residual factor for significantly intense reflections | 0.0736 |
| Weighted residual factors for significantly intense reflections | 0.1812 |
| Weighted residual factors for all reflections included in the refinement | 0.1868 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554251.cif |
| 237064 | 2019-11-24 | cif/ Adding structures of 1554251 via cif-deposit CGI script. |
1554251.cif |
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Users of the data should acknowledge the original authors of the
structural data.