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Information card for entry 2241739
Preview
| Coordinates | 2241739.cif |
|---|---|
| Structure factors | 2241739.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Amino-5-chloro-2,6-dimethylpyrimidinium thiophene-2,5-dicarboxylate |
|---|---|
| Formula | C12 H12 Cl N3 O4 S |
| Calculated formula | C12 H12 Cl N3 O4 S |
| SMILES | s1c(C(=O)[O-])ccc1C(=O)O.Clc1c(nc([nH+]c1C)C)N |
| Title of publication | Crystal structure of 4-amino-5-chloro-2,6-dimethylpyrimidinium thiophene-2,5-dicarboxylate |
| Authors of publication | Rajam, Ammaiyappan; Thomas Muthiah, Packianathan; Butcher, Ray J.; Zeller, Matthias |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 7 |
| Pages of publication | 1043 - 1046 |
| a | 7.9948 ± 0.0003 Å |
| b | 11.3928 ± 0.0004 Å |
| c | 15.7757 ± 0.0006 Å |
| α | 90° |
| β | 98.52 ± 0.002° |
| γ | 90° |
| Cell volume | 1421.04 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.081 |
| Residual factor for significantly intense reflections | 0.0602 |
| Weighted residual factors for significantly intense reflections | 0.164 |
| Weighted residual factors for all reflections included in the refinement | 0.1851 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241739.cif 2241739.hkl |
| 183938 | 2016-06-26 | cif/ hkl/ Adding structures of 2241739 via cif-deposit CGI script. |
2241739.cif 2241739.hkl |
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Users of the data should acknowledge the original authors of the
structural data.