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Information card for entry 2020920
Preview
| Coordinates | 2020920.cif |
|---|---|
| Structure factors | 2020920.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Amino-5-chloro-2,4-dimethylpyridin-1-ium 5-chloro-2-hydroxybenzoate |
|---|---|
| Formula | C13 H13 Cl2 N3 O3 |
| Calculated formula | C13 H13 Cl2 N3 O3 |
| SMILES | n1c([nH+]c(c(Cl)c1C)N)C.c1(c(ccc(Cl)c1)O)C(=O)[O-] |
| Title of publication | Cation tautomerism, twinning and disorder in the triclinic and monoclinic forms of 4-amino-5-chloro-2,6-dimethylpyrimidinium 5-chloro-2-hydroxybenzoate and a new disordered refinement of 2-amino-4,6-dimethoxypyrimidin-1-ium thiophene-2-carboxylate |
| Authors of publication | Rajam, Ammaiyappan; Muthiah, P. Thomas; Butcher, Ray J.; Jasinski, Jerry P.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 11 |
| Pages of publication | 862 - 868 |
| a | 9.3874 ± 0.0004 Å |
| b | 10.5102 ± 0.0004 Å |
| c | 15.4295 ± 0.0006 Å |
| α | 71.167 ± 0.001° |
| β | 83.335 ± 0.002° |
| γ | 87.73 ± 0.001° |
| Cell volume | 1431.09 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0371 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0771 |
| Weighted residual factors for all reflections included in the refinement | 0.0812 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205314 (current) | 2018-01-17 | cif/ hkl/ Adding structures of 2020920, 2020921, 2020922 via cif-deposit CGI script. |
2020920.cif 2020920.hkl |
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