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Information card for entry 2011098
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| Coordinates | 2011098.cif |
|---|---|
| Structure factors | 2011098.hkl |
| Original IUCr paper | HTML |
| Common name | thiosalicylic acid |
|---|---|
| Chemical name | 2-mercaptobenzoic acid |
| Formula | C7 H6 O2 S |
| Calculated formula | C7 H6 O2 S |
| SMILES | Sc1c(cccc1)C(=O)O |
| Title of publication | S—H···S hydrogen-bond chain in thiosalicylic acid |
| Authors of publication | Steiner, Thomas |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 7 |
| Pages of publication | 876 - 877 |
| a | 7.856 ± 0.007 Å |
| b | 5.963 ± 0.005 Å |
| c | 14.94 ± 0.011 Å |
| α | 90° |
| β | 100.69 ± 0.07° |
| γ | 90° |
| Cell volume | 687.7 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.081 |
| Residual factor for significantly intense reflections | 0.0567 |
| Weighted residual factors for all reflections included in the refinement | 0.171 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
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