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Information card for entry 2020546
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| Coordinates | 2020546.cif |
|---|---|
| Structure factors | 2020546.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,4-Bis(2,6-difluorophenyl)cyclobutane-1,2-dicarboxylic acid toluene hemisolvate |
|---|---|
| Formula | C21.5 H16 F4 O4 |
| Calculated formula | C21.5 H16 F4 O4 |
| 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 | 7.6212 ± 0.0005 Å |
| b | 10.3137 ± 0.001 Å |
| c | 13.1849 ± 0.001 Å |
| α | 112.145 ± 0.008° |
| β | 96.843 ± 0.006° |
| γ | 97.96 ± 0.007° |
| Cell volume | 933.94 ± 0.15 Å3 |
| Cell temperature | 299 ± 2 K |
| Ambient diffraction temperature | 299 ± 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 | 0.0672 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1155 |
| Weighted residual factors for all reflections included in the refinement | 0.1274 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2020546.cif 2020546.hkl |
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Users of the data should acknowledge the original authors of the
structural data.