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Information card for entry 2023506
Preview
| Coordinates | 2023506.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | Dtdpe 1,8-diphenyl-3,6-dithiaoctane-1,8-dione |
|---|---|
| Chemical name | 2-({2-[(2-oxo-2-phenylethyl)sulfanyl]ethyl}sulfanyl)-1-phenylethan-1-one |
| Formula | C18 H18 O2 S2 |
| Calculated formula | C18 H18 O2 S2 |
| Title of publication | Some thioether-ketones and their related derivatives |
| Authors of publication | O'Connor, Molly A.; Pavlishchuk, Anna V.; Butcher, Raymond J.; Pavlishchuk, Vitaly V.; Addison, Anthony W. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2025 |
| Journal volume | 81 |
| Journal issue | 6 |
| a | 5.1639 ± 0.0002 Å |
| b | 11.1078 ± 0.0003 Å |
| c | 14.8132 ± 0.0005 Å |
| α | 90° |
| β | 92.868 ± 0.004° |
| γ | 90° |
| Cell volume | 848.61 ± 0.05 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 | 0.0551 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.1228 |
| Weighted residual factors for all reflections included in the refinement | 0.1305 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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