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Information card for entry 2020767
Preview
| Coordinates | 2020767.cif |
|---|---|
| Structure factors | 2020767.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Fluorouracil‒4-methylbenzoic acid (1/1) |
|---|---|
| Formula | C12 H11 F N2 O4 |
| Calculated formula | C12 H11 F N2 O4 |
| SMILES | FC1C(=O)NC(=O)NC=1.O=C(O)c1ccc(cc1)C |
| Title of publication | Supramolecular hydrogen-bonding patterns in 1:1 cocrystals of 5-fluorouracil with 4-methylbenzoic acid and 3-nitrobenzoic acid |
| Authors of publication | Mohana, Marimuthu; Muthiah, Packianathan Thomas; McMillen, Colin D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 3 |
| Pages of publication | 259 - 263 |
| a | 13.6345 ± 0.0015 Å |
| b | 6.9015 ± 0.0007 Å |
| c | 12.6905 ± 0.0014 Å |
| α | 90° |
| β | 105.429 ± 0.004° |
| γ | 90° |
| Cell volume | 1151.1 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.078 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1078 |
| Weighted residual factors for all reflections included in the refinement | 0.1204 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199067 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2020767, 2020768 via cif-deposit CGI script. |
2020767.cif 2020767.hkl |
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Users of the data should acknowledge the original authors of the
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