Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7208268
Preview
| Coordinates | 7208268.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 5-methyl-2-hydroxobenzoic acid |
|---|---|
| Chemical name | 5-methyl-2-hydroxobenzoic acid |
| Formula | C8 H8 O3 |
| Calculated formula | C8 H8 O3 |
| SMILES | c1(c(ccc(c1)C)O)C(=O)O |
| Title of publication | Surprisingly complex supramolecular behaviour in the crystal structures of a family of mono-substituted salicylic acids |
| Authors of publication | Montis, Riccardo; Hursthouse, Michael B. |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 16 |
| Pages of publication | 5242 |
| a | 7.281 ± 0.0003 Å |
| b | 5.0146 ± 0.0002 Å |
| c | 20.2789 ± 0.0007 Å |
| α | 90° |
| β | 95.498 ± 0.002° |
| γ | 90° |
| Cell volume | 737 ± 0.05 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0672 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1203 |
| Weighted residual factors for all reflections included in the refinement | 0.1307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180413 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/82. |
7208268.cif |
| 171654 | 2015-12-20 | cod/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries in ranges 7, 8. |
7208268.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208268.cif |
| 64237 | 2012-08-11 | cif/ Adding structures of 7208253, 7208254, 7208255, 7208256, 7208257, 7208258, 7208259, 7208260, 7208261, 7208262, 7208263, 7208264, 7208265, 7208266, 7208267, 7208268, 7208269, 7208270, 7208271, 7208272, 7208273, 7208274 via cif-deposit CGI script. |
7208268.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.