Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7053276
Preview
| Coordinates | 7053276.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2,4-Dihydroxybenzoic acid |
|---|---|
| Formula | C7 H6 O4 |
| Calculated formula | C7 H6 O4 |
| SMILES | c1(c(O)cc(O)cc1)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 | 3.686 ± 0.002 Å |
| b | 22.368 ± 0.013 Å |
| c | 8.015 ± 0.004 Å |
| α | 90° |
| β | 99.44 ± 0.04° |
| γ | 90° |
| Cell volume | 651.9 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0744 |
| Residual factor for significantly intense reflections | 0.0744 |
| Weighted residual factors for significantly intense reflections | 0.1931 |
| Weighted residual factors for all reflections included in the refinement | 0.1931 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| 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. |
7053276.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7053276.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. |
7053276.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.