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Information card for entry 1559504
Preview
| Coordinates | 1559504.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2,3-dihydro-2-oxo-3-phenyl-1,3-dithiolo[4,5-e][1,4]dithiin-6-thione |
|---|---|
| Formula | C11 H6 O S5 |
| Calculated formula | C11 O S5 |
| SMILES | S1C(=S)SC2SC(C(=O)SC1=2)c1ccccc1 |
| Title of publication | The Crystal Structures of Three Precursors to Organic Donors Based on BEDT‒TTF |
| Authors of publication | Larsen, Sine; Thorsteinsson, Thorstein; Bowadt, Soren; Hansen, Thomas K.; Varma, Karikath S.; Becher, Jan; Underhill, Allan E. |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1991 |
| Journal volume | 45 |
| Pages of publication | 709 - 715 |
| a | 10.0792 ± 0.0013 Å |
| b | 6.059 ± 0.002 Å |
| c | 20.578 ± 0.005 Å |
| α | 90° |
| β | 105.87 ± 0.15° |
| γ | 90° |
| Cell volume | 1208.8 ± 1 Å3 |
| Ambient diffraction temperature | 110 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 significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.3 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259113 (current) | 2020-11-12 | cif/ Adding structures of 1559504 via cif-deposit CGI script. |
1559504.cif |
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Users of the data should acknowledge the original authors of the
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