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Information card for entry 2242725
Preview
| Coordinates | 2242725.cif |
|---|---|
| Structure factors | 2242725.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 2,2'-Thiodibenzoic acid–triphenylphosphane oxide (1/2) |
|---|---|
| Chemical name | 2-[(2-Carboxyphenyl)sulfanyl]benzoic acid–(diphenylphosphoryl)benzene (1/2) |
| Formula | C50 H40 O6 P2 S |
| Calculated formula | C50 H40 O6 P2 S |
| SMILES | S(c1ccccc1C(=O)O)c1ccccc1C(=O)O.P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1.P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | A 1:2 co-crystal of 2,2'-thiodibenzoic acid and triphenylphosphane oxide: 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 |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 12 |
| Pages of publication | 1764 - 1771 |
| a | 10.7085 ± 0.0001 Å |
| b | 41.9751 ± 0.0002 Å |
| c | 18.9268 ± 0.0001 Å |
| α | 90° |
| β | 101.49 ± 0.001° |
| γ | 90° |
| Cell volume | 8336.92 ± 0.1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.0356 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.09 |
| Weighted residual factors for all reflections included in the refinement | 0.0921 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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 |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242725.cif 2242725.hkl |
| 218075 | 2019-09-07 | cif/2: Fixing some Z values and formulae |
2242725.cif 2242725.hkl |
| 211890 | 2018-11-10 | cif/ hkl/ Adding structures of 2242725 via cif-deposit CGI script. |
2242725.cif 2242725.hkl |
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Users of the data should acknowledge the original authors of the
structural data.