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Information card for entry 2007178
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| Coordinates | 2007178.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 2H-1-benzopyran-2-[cyano(methylthio)methylene] |
|---|---|
| Formula | C12 H9 N O S |
| Calculated formula | C12 H9 N O S |
| SMILES | CSC(=C1\C=Cc2c(O1)cccc2)/C#N |
| Title of publication | α-(2<i>H</i>-1-Benzopyran-2-ylidene)-α-(methylthio)acetonitrile, a Chromylidene Acetonitrile |
| Authors of publication | Pochat, Francis; L'Haridon, Paul |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1998 |
| Journal volume | 54 |
| Journal issue | 4 |
| Pages of publication | 531 - 533 |
| a | 7.43 ± 0.004 Å |
| b | 18.453 ± 0.002 Å |
| c | 7.686 ± 0.003 Å |
| α | 90° |
| β | 96.32 ± 0.02° |
| γ | 90° |
| Cell volume | 1047.4 ± 0.7 Å3 |
| Cell temperature | 293 K |
| Number of distinct elements | 5 |
| 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 | 0.058 |
| Weighted residual factors for all reflections included in the refinement | 0.066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.15 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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