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Information card for entry 2200832
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| Coordinates | 2200832.cif |
|---|---|
| Structure factors | 2200832.hkl |
| Original IUCr paper | HTML |
| Common name | Tosyl cyanide |
|---|---|
| Chemical name | p-toluenesulfonyl cyanide |
| Formula | C8 H7 N O2 S |
| Calculated formula | C8 H7 N O2 S |
| SMILES | S(=O)(=O)(c1ccc(cc1)C)C#N |
| Title of publication | <i>p</i>-Tolylsulfonyl cyanide |
| Authors of publication | Jay, David A.; Whiting, Andrew; Yufit, Dmitrii. S.; Howard, Judith A. K.; Hermitage, Stephen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 2 |
| Pages of publication | o191 - o193 |
| a | 6.581 ± 0.0004 Å |
| b | 15.377 ± 0.001 Å |
| c | 8.3671 ± 0.0005 Å |
| α | 90° |
| β | 93.49 ± 0.01° |
| γ | 90° |
| Cell volume | 845.15 ± 0.09 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 all reflections | 0.0692 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1184 |
| Weighted residual factors for all reflections included in the refinement | 0.1304 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.97 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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