Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241477
Preview
| Coordinates | 2241477.cif |
|---|---|
| Structure factors | 2241477.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (1<i>E</i>,4<i>E</i>)-1,5-Bis(5-bromothiophen-2-yl)-2,4-dimethylpenta-1,4-dien-3-one |
|---|---|
| Formula | C15 H12 Br2 O S2 |
| Calculated formula | C15 H12 Br2 O S2 |
| SMILES | c1(ccc(/C=C(C(=O)C(=C\c2ccc(s2)Br)\C)\C)s1)Br |
| Title of publication | Crystal structures of (1<i>E</i>,4<i>E</i>)-1,5-bis(5-bromothiophen-2-yl)-2,4-dimethylpenta-1,4-dien-3-one and (<i>E</i>)-4-(5-bromothiophen-2-yl)-1,3-diphenylbut-3-en-2-one |
| Authors of publication | Nithya, C.; Sithambaresan, M.; Kurup, M. R. Prathapachandra |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 2 |
| Pages of publication | 199 - 202 |
| a | 16.564 ± 0.002 Å |
| b | 6.3581 ± 0.0007 Å |
| c | 15.962 ± 0.002 Å |
| α | 90° |
| β | 105.239 ± 0.005° |
| γ | 90° |
| Cell volume | 1621.9 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.1394 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.1439 |
| Weighted residual factors for all reflections included in the refinement | 0.181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241477.cif 2241477.hkl |
| 181915 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/14. |
2241477.cif 2241477.hkl |
| 174633 | 2016-01-21 | cif/ hkl/ Adding structures of 2241477, 2241478 via cif-deposit CGI script. |
2241477.cif 2241477.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.