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Information card for entry 4508226
Preview
| Coordinates | 4508226.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,3,5-trihydroxybenzene |
|---|---|
| Formula | C6 H6 O3 |
| Calculated formula | C6 H6 O3 |
| SMILES | Oc1c(O)c(O)ccc1 |
| Title of publication | Absorbing a Little Water: The Structural, Thermodynamic, and Kinetic Relationship between Pyrogallol and Its Tetarto-Hydrate. |
| Authors of publication | Braun, Doris E.; Bhardwaj, Rajni M.; Arlin, Jean-Baptiste; Florence, Alastair J.; Kahlenberg, Volker; Griesser, Ulrich J.; Tocher, Derek A.; Price, Sarah L. |
| Journal of publication | Crystal growth & design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 4071 - 4083 |
| a | 12.1207 ± 0.0006 Å |
| b | 3.80651 ± 0.00013 Å |
| c | 13.1647 ± 0.0006 Å |
| α | 90° |
| β | 115.478 ± 0.006° |
| γ | 90° |
| Cell volume | 548.32 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0445 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.08 |
| Weighted residual factors for all reflections included in the refinement | 0.0845 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4508226.cif |
| 179618 | 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 4/50/82. |
4508226.cif |
| 88951 | 2013-10-09 | cif/ Adding structures of 4508226 via cif-deposit CGI script. |
4508226.cif |
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Users of the data should acknowledge the original authors of the
structural data.