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Information card for entry 7214838
Preview
| Coordinates | 7214838.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4-aminopyridinium_5-chlorosalicylate_hydrate |
|---|---|
| Chemical name | 4-aminopyridinium_5-chlorosalicylate_hydrate |
| Formula | C12 H13 Cl N2 O4 |
| Calculated formula | C12 H13 Cl N2 O4 |
| SMILES | [O-]C(=O)c1c(O)ccc(c1)Cl.[nH+]1ccc(N)cc1.O |
| Title of publication | Crystalline adducts of some substituted salicylic acids with 4-aminopyridine, including hydrates and solvates: contact and separated ionic complexes with diverse supramolecular synthons |
| Authors of publication | Montis, Riccardo; Hursthouse, Michael B. |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 21 |
| Pages of publication | 7466 |
| a | 4.4573 ± 0.0005 Å |
| b | 17.317 ± 0.002 Å |
| c | 8.484 ± 0.0007 Å |
| α | 90° |
| β | 97.333 ± 0.007° |
| γ | 90° |
| Cell volume | 649.5 ± 0.12 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.102 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1126 |
| Weighted residual factors for all reflections included in the refinement | 0.1316 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214838.cif |
| 180479 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/48. |
7214838.cif |
| 110980 | 2014-04-20 | cif/ Adding structures of 7214831, 7214832, 7214833, 7214834, 7214835, 7214836, 7214837, 7214838, 7214839, 7214840, 7214841, 7214842, 7214843, 7214844 via cif-deposit CGI script. |
7214838.cif |
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Users of the data should acknowledge the original authors of the
structural data.