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Information card for entry 2020544
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| Coordinates | 2020544.cif |
|---|---|
| Structure factors | 2020544.hkl |
| Original IUCr paper | HTML |
| Common name | 2,6-Difluorocinnamic acid |
|---|---|
| Chemical name | 3-(2,6-Difluorophenyl)prop-2-enoic acid |
| Formula | C9 H6 F2 O2 |
| Calculated formula | C9 H6 F2 O2 |
| SMILES | c1(cccc(c1/C=C/C(=O)O)F)F |
| Title of publication | Monitoring photo-induced transformations in crystals of 2,6-difluorocinnamic acid under ambient conditions |
| Authors of publication | Galica, Tomasz; Bakowicz, Julia; Broda, Piotr; Turowska-Tyrk, Ilona |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 7 |
| Pages of publication | 593 - 599 |
| a | 3.8856 ± 0.0003 Å |
| b | 19.292 ± 0.0011 Å |
| c | 10.9859 ± 0.0006 Å |
| α | 90° |
| β | 92.221 ± 0.006° |
| γ | 90° |
| Cell volume | 822.9 ± 0.09 Å3 |
| Cell temperature | 299 ± 2 K |
| Ambient diffraction temperature | 299 ± 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 | 0.0825 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.0834 |
| Weighted residual factors for all reflections included in the refinement | 0.0965 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 184084 (current) | 2016-07-01 | cif/ hkl/ Adding structures of 2020544, 2020545, 2020546 via cif-deposit CGI script. |
2020544.cif 2020544.hkl |
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Users of the data should acknowledge the original authors of the
structural data.