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Information card for entry 2108130
Preview
| Coordinates | 2108130.cif |
|---|---|
| Structure factors | 2108130.hkl |
| Original IUCr paper | HTML |
| Formula | C7 H6 O2 S |
|---|---|
| Calculated formula | C7 H6 O2 S |
| SMILES | Sc1c(C(=O)O)cccc1 |
| 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 | 7.84809 ± 0.00013 Å |
| b | 5.89857 ± 0.00012 Å |
| c | 14.6898 ± 0.0003 Å |
| α | 90° |
| β | 100.338 ± 0.0018° |
| γ | 90° |
| Cell volume | 668.99 ± 0.02 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0451 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.0933 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| 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. |
2108130.cif 2108130.hkl |
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Users of the data should acknowledge the original authors of the
structural data.