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Information card for entry 4507312
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| Coordinates | 4507312.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 3,4,5-trihydroxybenzoic acid |
|---|---|
| Formula | C7 H6 O5 |
| Calculated formula | C7 H6 O5 |
| SMILES | c1(cc(c(c(c1)O)O)O)C(=O)O |
| Title of publication | Complex Polymorphic System of Gallic Acid-Five Monohydrates, Three Anhydrates, and over 20 Solvates. |
| Authors of publication | Braun, Doris E.; Bhardwaj, Rajni M.; Florence, Alastair J.; Tocher, Derek A.; Price, Sarah L. |
| Journal of publication | Crystal growth & design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 1 |
| Pages of publication | 19 - 23 |
| a | 25.685 ± 0.003 Å |
| b | 4.9273 ± 0.0005 Å |
| c | 11.2508 ± 0.0012 Å |
| α | 90° |
| β | 106.234 ± 0.002° |
| γ | 90° |
| Cell volume | 1367.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0471 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0923 |
| Weighted residual factors for all reflections included in the refinement | 0.0953 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| 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. |
4507312.cif |
| 179609 | 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 4/50/73. |
4507312.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507312.cif |
| 73908 | 2013-02-21 | cif/ Adding structures of 4507311, 4507312, 4507313, 4507314 via cif-deposit CGI script. |
4507312.cif |
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Users of the data should acknowledge the original authors of the
structural data.