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Information card for entry 7053278
Preview
| Coordinates | 7053278.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2,5-Dihydroxybenzoic acid |
|---|---|
| Formula | C7 H6 O4 |
| Calculated formula | C7 H6 O4 |
| SMILES | c1(c(O)ccc(O)c1)C(=O)O |
| Title of publication | Stability and cooperativity of hydrogen bonds in dihydroxybenzoic acids |
| Authors of publication | Adam, Martin S.; Gutmann, Matthias J.; Leech, Charlotte K.; Middlemiss, Derek S.; Parkin, Andrew; Thomas, Lynne H.; Wilson, Chick C. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2010 |
| Journal volume | 34 |
| Journal issue | 1 |
| Pages of publication | 85 |
| a | 5.564 ± 0.003 Å |
| b | 4.879 ± 0.003 Å |
| c | 23.3903 ± 0.0011 Å |
| α | 90° |
| β | 93.43 ± 0.03° |
| γ | 90° |
| Cell volume | 633.8 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0796 |
| Residual factor for significantly intense reflections | 0.0796 |
| Weighted residual factors for significantly intense reflections | 0.2251 |
| Weighted residual factors for all reflections included in the refinement | 0.2251 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation probe | neutron |
| Diffraction radiation type | neutron |
| 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. |
7053278.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7053278.cif |
| 92971 | 2014-01-12 | cif/ Adding structures of 7053268, 7053269, 7053270, 7053271, 7053272, 7053273, 7053274, 7053275, 7053276, 7053277, 7053278, 7053279 via cif-deposit CGI script. |
7053278.cif |
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Users of the data should acknowledge the original authors of the
structural data.