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Information card for entry 7125391
Preview
| Coordinates | 7125391.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C80 H48 N8 O4 |
|---|---|
| Calculated formula | C80 H48 N8 O4 |
| Title of publication | Novel oxacalix[2]arene[2]triazines with thermally activated delayed fluorescence and aggregation-induced emission properties. |
| Authors of publication | Wang, Yin-Feng; Lu, Hai-Yan; Shen, Yi-Fan; Li, Meng; Chen, Chuan-Feng |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2019 |
| Journal volume | 55 |
| Journal issue | 64 |
| Pages of publication | 9559 - 9562 |
| a | 14.9786 ± 0.0004 Å |
| b | 9.059 ± 0.0002 Å |
| c | 57.2212 ± 0.0011 Å |
| α | 90° |
| β | 94.208 ± 0.002° |
| γ | 90° |
| Cell volume | 7743.5 ± 0.3 Å3 |
| Cell temperature | 169.99 ± 0.1 K |
| Ambient diffraction temperature | 169.99 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.0968 |
| Residual factor for significantly intense reflections | 0.0832 |
| Weighted residual factors for significantly intense reflections | 0.2327 |
| Weighted residual factors for all reflections included in the refinement | 0.2421 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7125391.cif |
| 237844 | 2019-11-24 | cif/ Adding structures of 7125389, 7125390, 7125391, 7125392 via cif-deposit CGI script. |
7125391.cif |
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Users of the data should acknowledge the original authors of the
structural data.