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Information card for entry 2021414
Preview
| Coordinates | 2021414.cif |
|---|---|
| Structure factors | 2021414.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2'-Dithiodibenzoic acid‒benzoic acid (1/2) |
|---|---|
| Formula | C28 H22 O8 S2 |
| Calculated formula | C28 H22 O8 S2 |
| SMILES | S(Sc1c(C(=O)O)cccc1)c1c(C(=O)O)cccc1.OC(=O)c1ccccc1.OC(=O)c1ccccc1 |
| Title of publication | A 1:2 co-crystal of 2,2′-dithiodibenzoic acid and benzoic acid: crystal structure, Hirshfeld surface analysis and computational study |
| Authors of publication | Tan, Sang Loon; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 1 |
| Pages of publication | 1 |
| a | 8.2311 ± 0.0001 Å |
| b | 13.322 ± 0.0002 Å |
| c | 22.7038 ± 0.0003 Å |
| α | 90° |
| β | 95.864 ± 0.002° |
| γ | 90° |
| Cell volume | 2476.55 ± 0.06 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0401 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.1082 |
| Weighted residual factors for all reflections included in the refinement | 0.1091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212550 (current) | 2018-12-12 | cif/ hkl/ Adding structures of 2021414 via cif-deposit CGI script. |
2021414.cif 2021414.hkl |
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Users of the data should acknowledge the original authors of the
structural data.