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Information card for entry 2006354
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| Coordinates | 2006354.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | Diallyldisulfide |
|---|---|
| Chemical name | di-2-propenyldisulfide |
| Formula | C6 H10 S2 |
| Calculated formula | C6 H10 S2 |
| SMILES | C(C=C)SSCC=C |
| Title of publication | Diallyl Sulfide and Diallyl Disulfide |
| Authors of publication | Bartkowska, Beata; Krüger, Carl |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 8 |
| Pages of publication | 1064 - 1066 |
| a | 5.3456 ± 0.0012 Å |
| b | 13.94 ± 0.003 Å |
| c | 10.8447 ± 0.001 Å |
| α | 90° |
| β | 96.152 ± 0.013° |
| γ | 90° |
| Cell volume | 803.5 ± 0.3 Å3 |
| Cell temperature | 168 K |
| Ambient diffraction temperature | 298 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 | 0.0537 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for all reflections | 0.1376 |
| Weighted residual factors for significantly intense reflections | 0.1355 |
| Goodness-of-fit parameter for all reflections | 1.059 |
| Goodness-of-fit parameter for significantly intense reflections | 1.101 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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