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Information card for entry 2238620
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| Coordinates | 2238620.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 2,3,4,5,6-Pentafluoro-<i>trans</i>-cinnamic acid |
|---|---|
| Chemical name | (<i>E</i>)-3-(2,3,4,5,6-Pentafluorophenyl)prop-2-enoic acid |
| Formula | C9 H3 F5 O2 |
| Calculated formula | C9 H3 F5 O2 |
| SMILES | OC(=O)/C=C/c1c(F)c(F)c(c(c1F)F)F |
| Title of publication | 2,3,4,5,6-Pentafluoro-<i>trans</i>-cinnamic acid |
| Authors of publication | Navarrete, Angélica; Somanathan, Ratnasamy; Aguirre, Gerardo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 10 |
| Pages of publication | o1519 |
| a | 4.3198 ± 0.0009 Å |
| b | 7.4921 ± 0.0017 Å |
| c | 13.225 ± 0.003 Å |
| α | 93.612 ± 0.012° |
| β | 93.912 ± 0.012° |
| γ | 103.769 ± 0.012° |
| Cell volume | 413.36 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0397 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.1041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.702 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238620.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238620.cif |
| 89562 | 2013-11-06 | cif/ Adding structures of 2238620 via cif-deposit CGI script. |
2238620.cif |
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Users of the data should acknowledge the original authors of the
structural data.