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Information card for entry 7119161
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| Coordinates | 7119161.cif |
|---|
| Chemical name | Gallic acid monohydrate |
|---|---|
| Formula | C7 H8 O6 |
| Calculated formula | C7 H6 O6 |
| SMILES | O.Oc1c(O)c(O)cc(c1)C(=O)O |
| Title of publication | Selective preparation of elusive and alternative single component polymorphic solid forms through multi-component crystallisation routes |
| Authors of publication | Lynne H. Thomas; Craig Wales; Chick C. Wilson |
| Journal of publication | Chem.Commun. |
| Year of publication | 2016 |
| Journal volume | 52 |
| Pages of publication | 7372 |
| a | 3.6803 ± 0.0003 Å |
| b | 27.724 ± 0.0019 Å |
| c | 9.3579 ± 0.0007 Å |
| α | 90° |
| β | 94.397 ± 0.003° |
| γ | 90° |
| Cell volume | 952 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1327 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.1474 |
| Weighted residual factors for all reflections included in the refinement | 0.1636 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.907 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186020 (current) | 2016-08-26 | cif/ Adding structures of 7119160, 7119161, 7119162, 7119163, 7119164 via cif-deposit CGI script. |
7119161.cif |
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Users of the data should acknowledge the original authors of the
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