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Information card for entry 7053091
Preview
| Coordinates | 7053091.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4-aminosalicylic acid - nicotinamide cocrystal |
|---|---|
| Formula | C13 H13 N3 O4 |
| Calculated formula | C13 H13 N3 O4 |
| SMILES | n1cc(ccc1)C(=O)N.OC(=O)c1c(O)cc(N)cc1 |
| Title of publication | Spontaneous cocrystal hydrate formation in the solid state: crystal structure aspects and kinetics |
| Authors of publication | Sarcevica, Inese; Orola, Liana; Belyakov, Sergey; Veidis, Mikelis V. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2013 |
| Journal volume | 37 |
| Journal issue | 10 |
| Pages of publication | 2978 |
| a | 4.5858 ± 0.0001 Å |
| b | 12.6009 ± 0.0002 Å |
| c | 21.26 ± 0.0004 Å |
| α | 90° |
| β | 94.044 ± 0.0007° |
| γ | 90° |
| Cell volume | 1225.45 ± 0.04 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0506 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0903 |
| Weighted residual factors for all reflections included in the refinement | 0.0971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7053091.cif |
| 180084 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/30. |
7053091.cif |
| 88926 | 2013-10-09 | cif/ Adding structures of 7053091 via cif-deposit CGI script. |
7053091.cif |
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Users of the data should acknowledge the original authors of the
structural data.