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Information card for entry 4501674
Preview
| Coordinates | 4501674.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 2,3-Dihydroxybenzoic acid |
|---|---|
| Formula | C7 H6 O4 |
| Calculated formula | C7 H6 O4 |
| SMILES | OC(=O)c1cccc(O)c1O |
| Title of publication | Polymorphism in Isomeric Dihydroxybenzoic Acids |
| Authors of publication | Sarma, Bipul; Sanphui, Palash; Nangia, Ashwini |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 5 |
| Pages of publication | 2388 |
| a | 5.338 ± 0.003 Å |
| b | 5.486 ± 0.003 Å |
| c | 22.496 ± 0.011 Å |
| α | 90° |
| β | 103.043 ± 0.008° |
| γ | 90° |
| Cell volume | 641.8 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.056 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1155 |
| Weighted residual factors for all reflections included in the refinement | 0.1202 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.133 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4501674.cif |
| 179547 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/16. |
4501674.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501674.cif |
| 36021 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501674 via cif-deposit CGI script. |
4501674.cif |
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Users of the data should acknowledge the original authors of the
structural data.