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Information card for entry 7119245
Preview
| Coordinates | 7119245.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Gallic acid monohydrate |
|---|---|
| Formula | C7 H8 O6 |
| Calculated formula | C7 H8 O6 |
| SMILES | O=C(O)c1cc(O)c(O)c(O)c1.O |
| Title of publication | A crystal structure prediction enigma solved: the gallic acid monohydrate system - surprises at 10 K. |
| Authors of publication | Hoser, A. A.; Sovago, I.; Lanza, A.; Madsen, A Ø |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2017 |
| Journal volume | 53 |
| Journal issue | 5 |
| Pages of publication | 925 - 928 |
| a | 23.7685 ± 0.0014 Å |
| b | 3.5428 ± 0.0002 Å |
| c | 28.7556 ± 0.0019 Å |
| α | 90° |
| β | 112.831 ± 0.002° |
| γ | 90° |
| Cell volume | 2231.7 ± 0.2 Å3 |
| Cell temperature | 10 ± 2 K |
| Ambient diffraction temperature | 10 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0824 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.1402 |
| Weighted residual factors for all reflections included in the refinement | 0.1592 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 191485 (current) | 2017-02-04 | cif/ Updating files of 7119245, 7119246, 7119247 Original log message: Adding full bibliography for 7119245--7119247.cif. |
7119245.cif |
| 189743 | 2017-01-01 | cif/ Adding structures of 7119245, 7119246, 7119247 via cif-deposit CGI script. |
7119245.cif |
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Users of the data should acknowledge the original authors of the
structural data.