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Information card for entry 2108026
Preview
| Coordinates | 2108026.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | tricyano-1,4-dithiino[c]-isothiazole |
|---|---|
| Chemical name | tricyano-1,4-dithiino[c]-isothiazole |
| Formula | C8 N4 S3 |
| Calculated formula | C8 N4 S3 |
| SMILES | S1C(=C(Sc2c(snc12)C#N)C#N)C#N |
| Title of publication | Effect of packing motifs on the energy ranking and electronic properties of putative crystal structures of tricyano-1,4-dithiino[<i>c</i>]-isothiazole |
| Authors of publication | Curtis, Farren; Wang, Xiaopeng; Marom, Noa |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 4 |
| Pages of publication | 562 - 570 |
| a | 11.947 ± 0.002 Å |
| b | 6.696 ± 0.001 Å |
| c | 12.598 ± 0.003 Å |
| α | 90° |
| β | 108.6 ± 0.03° |
| γ | 90° |
| Cell volume | 955.2 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0997 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.0875 |
| Weighted residual factors for all reflections included in the refinement | 0.1049 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.959 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 190750 (current) | 2017-01-20 | cif/ Adding structures of 2108026 via cif-deposit CGI script. |
2108026.cif |
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Users of the data should acknowledge the original authors of the
structural data.