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Information card for entry 1572510
Preview
| Coordinates | 1572510.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,4-diaminopyrimidin-1-ium 3-carboxypyrazine-2-carboxylate monohydrate |
|---|---|
| Formula | C10 H12 N6 O5 |
| Calculated formula | C10 H12 N6 O5 |
| 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 | 6.54619 ± 0.00005 Å |
| b | 12.52881 ± 0.00009 Å |
| c | 15.12082 ± 0.00015 Å |
| α | 90° |
| β | 92.4078 ± 0.0008° |
| γ | 90° |
| Cell volume | 1239.05 ± 0.018 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.0311 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0761 |
| Weighted residual factors for all reflections included in the refinement | 0.0773 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| 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. |
1572510.cif |
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Users of the data should acknowledge the original authors of the
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