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Information card for entry 7119245
Preview
Coordinates | 7119245.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Gallic acid monohydrate |
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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 |
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The link is: https://www.crystallography.net/7119245.html
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