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Information card for entry 1516413
Preview
| Coordinates | 1516413.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H5 N O3 |
|---|---|
| Calculated formula | C6 H5 N O3 |
| SMILES | O=C(O)c1ccc[nH]c1=O |
| Title of publication | Energetics and structure of hydroxynicotinic acids. Crystal structures of 2-, 4-, 6-hydroxynicotinic and 5-chloro-6-hydroxynicotinic acids. |
| Authors of publication | Santos, Rui C.; Figueira, Rita M. B. B. M.; Piedade, M Fátima M; Diogo, Hermínio P; Minas da Piedade, Manuel E. |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2009 |
| Journal volume | 113 |
| Journal issue | 43 |
| Pages of publication | 14291 - 14309 |
| a | 3.797 ± 0.001 Å |
| b | 7.354 ± 0.002 Å |
| c | 20.905 ± 0.004 Å |
| α | 90° |
| β | 90.007 ± 0.011° |
| γ | 90° |
| Cell volume | 583.7 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0581 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1285 |
| Weighted residual factors for all reflections included in the refinement | 0.145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516413.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516413.cif |
| 114845 | 2014-05-29 | cif/ Adding structures of 1516413 via cif-deposit CGI script. |
1516413.cif |
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Users of the data should acknowledge the original authors of the
structural data.