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Information card for entry 2021423
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| Coordinates | 2021423.cif |
|---|---|
| Structure factors | 2021423.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 3,5-dihydroxybenzoate hemihydrate |
|---|---|
| Formula | C19 H20 Cl N4 O4.5 |
| Calculated formula | C19 H20 Cl N4 O4.5 |
| SMILES | Clc1ccc(cc1)c1c(nc([nH+]c1CC)N)N.[O-]C(=O)c1cc(O)cc(O)c1.O |
| Title of publication | Structure and electrostatic properties of the pyrimethamine‒3,5-dihydroxybenzoic acid cocrystal in water solvent studied using transferred electron-density parameters |
| Authors of publication | Faroque, Muhammad Umer; Noureen, Sajida; Mirza, Shafaat Hussain; Tahir, Muhammad Nawaz; Ahmed, Maqsood |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 1 |
| Pages of publication | 46 - 53 |
| a | 14.9367 ± 0.0007 Å |
| b | 15.791 ± 0.0007 Å |
| c | 33.5896 ± 0.0016 Å |
| α | 90° |
| β | 100.123 ± 0.002° |
| γ | 90° |
| Cell volume | 7799.3 ± 0.6 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0979 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1174 |
| Weighted residual factors for all reflections included in the refinement | 0.1405 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218075 (current) | 2019-09-07 | cif/2: Fixing some Z values and formulae |
2021423.cif 2021423.hkl |
| 213466 | 2019-02-03 | cif/ Updating files of 2021421, 2021422, 2021423 Original log message: Adding full bibliography for 2021421--2021423.cif. |
2021423.cif 2021423.hkl |
| 212612 | 2018-12-15 | cif/ hkl/ Adding structures of 2021421, 2021422, 2021423 via cif-deposit CGI script. |
2021423.cif 2021423.hkl |
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Users of the data should acknowledge the original authors of the
structural data.