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Information card for entry 2243562
Preview
| Coordinates | 2243562.cif |
|---|---|
| Structure factors | 2243562.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Aminopyridinium thiocyanate–4-aminopyridine (1/1) |
|---|---|
| Formula | C11 H13 N5 S |
| Calculated formula | C11 H13 N5 S |
| SMILES | [S-]C#N.Nc1cc[nH+]cc1.n1ccc(N)cc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 4-aminopyridinium thiocyanate–4-aminopyridine (1/1) |
| Authors of publication | Renugadevi, M.; Sinthiya, A.; Poomani, Kumaradhas; Suresh, Suganya |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 9 |
| Pages of publication | 1535 - 1538 |
| a | 7.9047 ± 0.0019 Å |
| b | 12.138 ± 0.002 Å |
| c | 13.959 ± 0.003 Å |
| α | 90° |
| β | 94.67 ± 0.008° |
| γ | 90° |
| Cell volume | 1334.9 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0671 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.1387 |
| Weighted residual factors for all reflections included in the refinement | 0.1483 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71075 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. |
2243562.cif 2243562.hkl |
| 255743 | 2020-08-29 | cif/ hkl/ Adding structures of 2243562 via cif-deposit CGI script. |
2243562.cif 2243562.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.