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Information card for entry 7246249
Preview
| Coordinates | 7246249.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | pyridin-2(1<i>H</i>)-one – perfluorobenzoic acid |
|---|---|
| Formula | C12 H6 F5 N O3 |
| Calculated formula | C12 H6 F5 N O3 |
| SMILES | c1cccc(=O)[nH]1.c1(c(c(c(c(c1C(=O)O)F)F)F)F)F |
| Title of publication | Self-assembly of secondary aryl amides in cocrystals with perfluoroaryl coformers: structural analysis and synthon preferences |
| Authors of publication | Alfuth, Jan; Kazimierczuk, Katarzyna; Połoński, Tadeusz; Olszewska, Teresa |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 9 |
| Pages of publication | 1403 - 1410 |
| a | 13.275 ± 0.002 Å |
| b | 5.3902 ± 0.0005 Å |
| c | 16.953 ± 0.002 Å |
| α | 90° |
| β | 102.829 ± 0.011° |
| γ | 90° |
| Cell volume | 1182.8 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.039 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0989 |
| Weighted residual factors for all reflections included in the refinement | 0.1025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281456 (current) | 2023-03-04 | cif/ Updating files of 7246246, 7246247, 7246248, 7246249, 7246250, 7246251 Original log message: Adding full bibliography for 7246246--7246251.cif. |
7246249.cif |
| 280975 | 2023-02-20 | cif/ Adding structures of 7246246, 7246247, 7246248, 7246249, 7246250, 7246251 via cif-deposit CGI script. |
7246249.cif |
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Users of the data should acknowledge the original authors of the
structural data.