Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241502
Preview
| Coordinates | 2241502.cif |
|---|---|
| Structure factors | 2241502.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-4,4,4-Trifluoro-3-phenylbut-2-enoic acid |
|---|---|
| Formula | C10 H7 F3 O2 |
| Calculated formula | C10 H7 F3 O2 |
| SMILES | FC(F)(F)/C(=C/C(=O)O)c1ccccc1 |
| Title of publication | Crystal structure of (<i>E</i>)-4,4,4-trifluoro-3-phenylbut-2-enoic acid |
| Authors of publication | Barkov, Alexey |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o1090 |
| a | 11.4093 ± 0.0009 Å |
| b | 5.7749 ± 0.0004 Å |
| c | 14.7469 ± 0.0008 Å |
| α | 90° |
| β | 96.3 ± 0.006° |
| γ | 90° |
| Cell volume | 965.77 ± 0.11 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0843 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1325 |
| Weighted residual factors for all reflections included in the refinement | 0.1705 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.7107 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. |
2241502.cif 2241502.hkl |
| 181916 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241502.cif 2241502.hkl |
| 174755 | 2016-01-22 | cif/ hkl/ Adding structures of 2241502 via cif-deposit CGI script. |
2241502.cif 2241502.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.