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Information card for entry 2244198
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| Coordinates | 2244198.cif |
|---|---|
| Structure factors | 2244198.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(1,3-Dithietan-2-ylidene)cyclohexane-1,3-dione |
|---|---|
| Formula | C8 H8 O2 S2 |
| Calculated formula | C8 H8 O2 S2 |
| SMILES | S1C(=C2C(=O)CCCC2=O)SC1 |
| Title of publication | Synthesis and crystal structure of 2-(1,3-dithietan-2-ylidene)cyclohexane-1,3-dione |
| Authors of publication | Kellou, Sabah; Brihi, Ouarda; Chetioui, Souheyla; Salah Eddine, Lemallem; Abdelali, Fiala; Boudjada, Ali |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 11 |
| a | 10.7521 ± 0.0014 Å |
| b | 5.5245 ± 0.0009 Å |
| c | 14.48 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 860.1 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0993 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.0798 |
| Weighted residual factors for all reflections included in the refinement | 0.0936 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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