Information card for entry 2006354

Structure parameters

• 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 ų
• 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