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Information card for entry 2020967
Preview
| Coordinates | 2020967.cif |
|---|---|
| Structure factors | 2020967.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2,4-dihydroxybenzoate methanol monosolvate |
|---|---|
| Formula | C20 H23 Cl N4 O5 |
| Calculated formula | C20 H23 Cl N4 O5 |
| SMILES | Clc1ccc(cc1)c1c(nc([nH+]c1CC)N)N.O=C([O-])c1c(O)cc(O)cc1.OC |
| Title of publication | Electrostatic properties of the pyrimethamine‒2,4-dihydroxybenzoic acid cocrystal in methanol studied using transferred electron-density parameters |
| Authors of publication | Faroque, Muhammad Umer; Noureen, Sajida; Ahmed, Maqsood; Tahir, Muhammad Nawaz |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 1 |
| Pages of publication | 100 - 107 |
| a | 9.0137 ± 0.0004 Å |
| b | 10.608 ± 0.0006 Å |
| c | 11.8132 ± 0.0006 Å |
| α | 84.941 ± 0.003° |
| β | 85.798 ± 0.002° |
| γ | 69.408 ± 0.002° |
| Cell volume | 1052.18 ± 0.09 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0448 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0569 |
| Weighted residual factors for all reflections included in the refinement | 0.0609 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205699 (current) | 2018-01-26 | cif/ hkl/ Adding structures of 2020967 via cif-deposit CGI script. |
2020967.cif 2020967.hkl |
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Users of the data should acknowledge the original authors of the
structural data.