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Information card for entry 2108132
Preview
| Coordinates | 2108132.cif |
|---|---|
| Structure factors | 2108132.hkl |
| Original paper (by DOI) | HTML |
| Formula | C7 H6 O2 S |
|---|---|
| Calculated formula | C7 H6 O2 S |
| SMILES | Sc1ccc(C(=O)O)cc1 |
| Title of publication | Exploring the rare S—H···S hydrogen bond using charge density analysis in isomers of mercaptobenzoic acid |
| Authors of publication | Pavan, Mysore. S; Sarkar, Sounak; Row, Tayur N. Guru |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 4 |
| Pages of publication | 626 - 633 |
| a | 3.863 ± 0.0003 Å |
| b | 6.0337 ± 0.0006 Å |
| c | 14.4721 ± 0.001 Å |
| α | 91.302 ± 0.007° |
| β | 93.062 ± 0.007° |
| γ | 92.925 ± 0.008° |
| Cell volume | 336.29 ± 0.05 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.054 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.0952 |
| Weighted residual factors for all reflections included in the refinement | 0.1037 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199400 (current) | 2017-07-29 | cif/ hkl/ Adding structures of 2108130, 2108131, 2108132 via cif-deposit CGI script. |
2108132.cif 2108132.hkl |
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Users of the data should acknowledge the original authors of the
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