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Information card for entry 7119247
Preview
| Coordinates | 7119247.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H8 O6 |
|---|---|
| Calculated formula | C7 H8 O6 |
| 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 | 9.7573 ± 0.0004 Å |
| b | 3.5579 ± 0.0001 Å |
| c | 21.517 ± 0.0009 Å |
| α | 90° |
| β | 91.338 ± 0.001° |
| γ | 90° |
| Cell volume | 746.77 ± 0.05 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.048 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for all reflections included in the refinement | 0.039 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.994 |
| 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. |
7119247.cif |
| 189743 | 2017-01-01 | cif/ Adding structures of 7119245, 7119246, 7119247 via cif-deposit CGI script. |
7119247.cif |
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Users of the data should acknowledge the original authors of the
structural data.