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Information card for entry 7056657
Preview
| Coordinates | 7056657.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1 |
|---|---|
| Formula | C24 H16 O2 |
| Calculated formula | C24 H16 O2 |
| SMILES | O(C(=O)c1c2c3c4c(cccc4cc2)ccc3cc1)Cc1ccccc1 |
| Title of publication | High contrast stimuli-responsive luminescence switching of pyrene-1-carboxylic esters triggered by a crystal-to-crystal transition |
| Authors of publication | Kong, Qunshou; Zhuang, Weihua; Li, Gaocan; Xu, Yangyang; Jiang, Qing; Wang, Yunbing |
| Journal of publication | New J. Chem. |
| Year of publication | 2017 |
| Journal volume | 41 |
| Journal issue | 22 |
| Pages of publication | 13784 - 13791 |
| a | 10.9965 ± 0.0006 Å |
| b | 11.8076 ± 0.0008 Å |
| c | 13.2007 ± 0.0007 Å |
| α | 90° |
| β | 92.894 ± 0.005° |
| γ | 90° |
| Cell volume | 1711.82 ± 0.17 Å3 |
| Cell temperature | 295.2 ± 0.3 K |
| Ambient diffraction temperature | 295.2 ± 0.3 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0673 |
| Residual factor for significantly intense reflections | 0.0556 |
| Weighted residual factors for significantly intense reflections | 0.1581 |
| Weighted residual factors for all reflections included in the refinement | 0.173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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 |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7056657.cif |
| 301442 | 2025-08-04 | Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
7056657.cif |
| 201682 | 2017-10-05 | cif/ Adding structures of 7056657, 7056658 via cif-deposit CGI script. |
7056657.cif |
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Users of the data should acknowledge the original authors of the
structural data.