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Information card for entry 7209752
Preview
| Coordinates | 7209752.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-(5-(pyren-1-yl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol- 1-yl)ethanone-2-naphthol co-crystal |
|---|---|
| Formula | C38 H30 N2 O3 |
| Calculated formula | C38 H30 N2 O3 |
| SMILES | c12ccc3c4c1c(ccc4ccc3)ccc2[C@H]1N(N=C(C1)c1ccc(OC)cc1)C(=O)C.Oc1ccc2ccccc2c1 |
| Title of publication | Tuning solid-state fluorescence of pyrene derivatives via a cocrystal strategy |
| Authors of publication | Feng, Qi; Wang, Mingliang; Dong, Baoli; Xu, Chunxiang; Zhao, Jing; Zhang, Hongjuan |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 18 |
| Pages of publication | 3623 |
| a | 10.133 ± 0.002 Å |
| b | 8.776 ± 0.0018 Å |
| c | 16.458 ± 0.003 Å |
| α | 90° |
| β | 92.6 ± 0.03° |
| γ | 90° |
| Cell volume | 1462.1 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1318 |
| Residual factor for significantly intense reflections | 0.0651 |
| Weighted residual factors for significantly intense reflections | 0.1142 |
| Weighted residual factors for all reflections included in the refinement | 0.1343 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7209752.cif |
| 180428 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/97. |
7209752.cif |
| 86087 | 2013-05-09 | cif/ Adding structures of 7209750, 7209751, 7209752 via cif-deposit CGI script. |
7209752.cif |
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Users of the data should acknowledge the original authors of the
structural data.