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Information card for entry 2020808
Preview
| Coordinates | 2020808.cif |
|---|---|
| Structure factors | 2020808.hkl |
| Original IUCr paper | HTML |
| Common name | 5-Fluorouracil‒5-bromothiophene-2-carboxylic acid (1/1) |
|---|---|
| Chemical name | 5-Fluoro-1,3-dihydropyrimidine-2,4-dione‒5-bromothiophene-2-carboxylic acid (1/1) |
| Formula | C9 H6 Br F N2 O4 S |
| Calculated formula | C9 H6 Br F N2 O4 S |
| SMILES | Brc1sc(cc1)C(=O)O.FC1C(=O)NC(=O)NC=1 |
| Title of publication | Supramolecular architectures in two 1:1 cocrystals of 5-fluorouracil with 5-bromothiophene-2-carboxylic acid and thiophene-2-carboxylic acid |
| Authors of publication | Mohana, Marimuthu; Thomas Muthiah, Packianathan; McMillen, Colin D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 6 |
| Pages of publication | 481 - 485 |
| a | 6.8884 ± 0.0004 Å |
| b | 9.5036 ± 0.0006 Å |
| c | 9.618 ± 0.0006 Å |
| α | 73.608 ± 0.002° |
| β | 87.634 ± 0.002° |
| γ | 69.969 ± 0.002° |
| Cell volume | 566.43 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.021 |
| Residual factor for significantly intense reflections | 0.0191 |
| Weighted residual factors for significantly intense reflections | 0.0497 |
| Weighted residual factors for all reflections included in the refinement | 0.0508 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199094 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2020808, 2020809 via cif-deposit CGI script. |
2020808.cif 2020808.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.