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Information card for entry 2020084
Preview
| Coordinates | 2020084.cif |
|---|---|
| Structure factors | 2020084.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2<i>E</i>)-1-(5-Chlorothiophen-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one |
|---|---|
| Formula | C15 H14 Cl N O S |
| Calculated formula | C15 H14 Cl N O S |
| SMILES | s1c(ccc1Cl)C(=O)/C=C/c1ccc(N(C)C)cc1 |
| Title of publication | The solid-state emmissive chalcone (2<i>E</i>)-1-(5-chlorothiophen-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one |
| Authors of publication | Rodríguez-Lugo, Rafael E.; Urdaneta, Neudo; Pribanic, Bruno; Landaeta, Vanessa R. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| a | 7.4534 ± 0.0003 Å |
| b | 17.4357 ± 0.0005 Å |
| c | 10.7079 ± 0.0004 Å |
| α | 90° |
| β | 101.479 ± 0.004° |
| γ | 90° |
| Cell volume | 1363.71 ± 0.09 Å3 |
| Cell temperature | 100.4 ± 0.6 K |
| Ambient diffraction temperature | 100.4 ± 0.6 K |
| Number of distinct elements | 6 |
| 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 | 0.0615 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1149 |
| Weighted residual factors for all reflections included in the refinement | 0.1209 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.107 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020084.cif 2020084.hkl |
| 181870 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/00 |
2020084.cif 2020084.hkl |
| 153367 | 2015-08-13 | cif/ hkl/ Adding structures of 2020084 via cif-deposit CGI script. |
2020084.cif 2020084.hkl |
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Users of the data should acknowledge the original authors of the
structural data.