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Information card for entry 2020545
Preview
| Coordinates | 2020545.cif |
|---|---|
| Structure factors | 2020545.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,6-Difluorocinnamic acid–3,4-bis(2,6-difluorophenyl)cyclobutane-1,2-dicarboxylic acid (0.858/0.071) |
|---|---|
| Formula | C9 H6 F2 O2 |
| Calculated formula | C9 H6 F2 O2 |
| 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 | 3.886 ± 0.0006 Å |
| b | 19.185 ± 0.004 Å |
| c | 11.1567 ± 0.0014 Å |
| α | 90° |
| β | 92.873 ± 0.014° |
| γ | 90° |
| Cell volume | 830.7 ± 0.2 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 | 0.1304 |
| Residual factor for significantly intense reflections | 0.0742 |
| Weighted residual factors for significantly intense reflections | 0.1879 |
| Weighted residual factors for all reflections included in the refinement | 0.2326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2020545.cif 2020545.hkl |
| 184084 | 2016-07-01 | cif/ hkl/ Adding structures of 2020544, 2020545, 2020546 via cif-deposit CGI script. |
2020545.cif 2020545.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.