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Information card for entry 7227546
Preview
| Coordinates | 7227546.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-(1-pyrenyl)-1-(4-chlorophenyl) prop-2-en-1-one |
|---|---|
| Formula | C25 H15 Cl O |
| Calculated formula | C25 H15 Cl O |
| SMILES | Clc1ccc(C(=O)/C=C/c2c3ccc4c5c3c(ccc5ccc4)cc2)cc1 |
| Title of publication | Tuning the solid-state fluorescence of chalcone crystals via molecular coplanarity and J-aggregate formation |
| Authors of publication | Yu, Fangfang; Wang, Mingliang; Sun, Hao; Shan, Yaqi; Du, Man; Khan, Arshad; Usman, Rabia; Zhang, Wei; Shan, Hongbin; Xu, Chunxiang |
| Journal of publication | RSC Adv. |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 14 |
| Pages of publication | 8491 |
| a | 30.665 ± 0.006 Å |
| b | 5.507 ± 0.0011 Å |
| c | 21.295 ± 0.004 Å |
| α | 90° |
| β | 92.38 ± 0.03° |
| γ | 90° |
| Cell volume | 3593 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.2216 |
| Residual factor for significantly intense reflections | 0.0986 |
| Weighted residual factors for significantly intense reflections | 0.2173 |
| Weighted residual factors for all reflections included in the refinement | 0.2764 |
| 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 |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7227546.cif |
| 191007 | 2017-01-27 | cif/ Adding structures of 7227541, 7227542, 7227543, 7227544, 7227545, 7227546, 7227547, 7227548 via cif-deposit CGI script. |
7227546.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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License
.
Users of the data should acknowledge the original authors of the
structural data.