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Information card for entry 4507045
Preview
| Coordinates | 4507045.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-amino-3-methylpyridinium 2,5-dihydroxybenzoate |
|---|---|
| Formula | C13 H14 N2 O4 |
| Calculated formula | C13 H14 N2 O4 |
| SMILES | Oc1c(cc(O)cc1)C(=O)[O-].[nH+]1c(N)c(C)ccc1 |
| Title of publication | Salts and Co-Crystals of Gentisic Acid with Pyridine Derivatives: The Effect of Proton Transfer on the Crystal Packing (and Vice Versa) |
| Authors of publication | Stilinović, Vladimir; Kaitner, Branko |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 11 |
| Pages of publication | 5763 |
| a | 8.6496 ± 0.0012 Å |
| b | 11.5341 ± 0.0016 Å |
| c | 12.5001 ± 0.0019 Å |
| α | 90° |
| β | 103.52 ± 0.014° |
| γ | 90° |
| Cell volume | 1212.5 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0597 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0805 |
| Weighted residual factors for all reflections included in the refinement | 0.0845 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.871 |
| 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. |
4507045.cif |
| 179606 | 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 4/50/70. |
4507045.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507045.cif |
| 71948 | 2013-01-21 | cif/ Adding structures of 4507037, 4507038, 4507039, 4507040, 4507041, 4507042, 4507043, 4507044, 4507045, 4507046, 4507047, 4507048, 4507049, 4507050, 4507051, 4507052, 4507053, 4507054, 4507055, 4507056, 4507057, 4507058 via cif-deposit CGI script. |
4507045.cif |
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Users of the data should acknowledge the original authors of the
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