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Information card for entry 2011624
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| Coordinates | 2011624.cif |
|---|---|
| Structure factors | 2011624.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(1,3-Dithian-2-yl)-2-phenylethanone |
|---|---|
| Formula | C12 H14 O S2 |
| Calculated formula | C12 H14 O S2 |
| SMILES | S1C(SCCC1)C(=O)Cc1ccccc1 |
| Title of publication | 1-(1,3-Dithian-2-yl)-2-phenylethanone |
| Authors of publication | Batsanov, Andrei S.; Howard, Judith A. K.; O'Hagan, David; Tavasli, Mustafa |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 12 |
| Pages of publication | e567 - e568 |
| a | 11.735 ± 0.001 Å |
| b | 9.775 ± 0.001 Å |
| c | 20.695 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2373.9 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.036 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for all reflections included in the refinement | 0.08 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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