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Information card for entry 4507047
Preview
| Coordinates | 4507047.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-amino-3-nitropyridinium 2,5-dihydroxybenzoate hemihydrate |
|---|---|
| Formula | C12 H12 N3 O6.5 |
| Calculated formula | C12 H12 N3 O6.5 |
| SMILES | Nc1[nH+]cccc1N(=O)=O.c1(cc(O)ccc1O)C(=O)[O-].O |
| 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 | 10.264 ± 0.0008 Å |
| b | 11.5584 ± 0.0005 Å |
| c | 11.5783 ± 0.0007 Å |
| α | 87.209 ± 0.004° |
| β | 74.251 ± 0.006° |
| γ | 80.264 ± 0.005° |
| Cell volume | 1302.99 ± 0.15 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0649 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.1292 |
| Weighted residual factors for all reflections included in the refinement | 0.1324 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.21 |
| 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. |
4507047.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. |
4507047.cif |
| 102833 | 2014-02-24 | cif/4 Fixing several formula and Z values. |
4507047.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507047.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. |
4507047.cif |
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Users of the data should acknowledge the original authors of the
structural data.