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Information card for entry 4509275
Preview
| Coordinates | 4509275.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-Aminopyridinium 3-hydroxybenzoate |
|---|---|
| Formula | C12 H12 N2 O3 |
| Calculated formula | C12 H12 N2 O3 |
| SMILES | O=C([O-])c1cc(O)ccc1.[nH+]1ccc(cc1)N |
| Title of publication | Synthon Competition and Cooperation in Molecular Salts of Hydroxybenzoic Acids and Aminopyridines |
| Authors of publication | Sarma, Bipul; Nath, Naba K.; Bhogala, Balakrishna R.; Nangia, Ashwini |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 3 |
| Pages of publication | 1546 |
| a | 8.5521 ± 0.0008 Å |
| b | 12.7834 ± 0.0012 Å |
| c | 10.7993 ± 0.0011 Å |
| α | 90° |
| β | 111.649 ± 0.001° |
| γ | 90° |
| Cell volume | 1097.35 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0368 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0906 |
| Weighted residual factors for all reflections included in the refinement | 0.0924 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4509275.cif |
| 179628 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/92. |
4509275.cif |
| 97199 | 2014-01-29 | cif/ Adding structures of 4509275 via cif-deposit CGI script. |
4509275.cif |
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.