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Information card for entry 1572516
Preview
| Coordinates | 1572516.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4,6-diamino-2-thiopyrimidin-1,3-dium 4-carboxythiophene-3-carboxylate |
|---|---|
| Formula | C10 H10 N4 O4 S2 |
| Calculated formula | C10 H10 N4 O4 S2 |
| SMILES | s1cc(c(C(=O)[O-])c1)C(=O)O.S=c1nc(cc([nH+]1)N)N |
| Title of publication | Recurrent Supramolecular Patterns in a Series of Salts of Heterocyclic Polyamines and Heterocyclic Dicarboxylic Acids: Synthesis, Single-Crystal X-ray Structure, Hirshfeld Surface Analysis, Energy Framework, and Quantum Chemical Calculations |
| Authors of publication | Bojarska, Joanna; Łyczko, Krzysztof; Breza, Martin; Mieczkowski, Adam |
| Journal of publication | Crystals |
| Year of publication | 2024 |
| Journal volume | 14 |
| Journal issue | 8 |
| Pages of publication | 733 |
| a | 4.20086 ± 0.00014 Å |
| b | 21.3241 ± 0.0007 Å |
| c | 13.9944 ± 0.0004 Å |
| α | 90° |
| β | 91.394 ± 0.003° |
| γ | 90° |
| Cell volume | 1253.24 ± 0.07 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.029 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0762 |
| Weighted residual factors for all reflections included in the refinement | 0.0766 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 294648 (current) | 2024-09-06 | cif/ Adding structures of 1572510, 1572511, 1572512, 1572513, 1572514, 1572515, 1572516 via cif-deposit CGI script. |
1572516.cif |
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Users of the data should acknowledge the original authors of the
structural data.