Information card for entry 2006353

Structure parameters

• Common name: Diallysulfide
• Chemical name: di-2-propenylsulfide
• Formula: C6 H10 S
• Calculated formula: C6 H10 S
• SMILES: C=CCSCC=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: 11.1118 ± 0.0013 Å
• b: 10.3425 ± 0.0011 Å
• c: 6.219 ± 0.002 Å
• α: 90°
• β: 103.75 ± 0.02°
• γ: 90°
• Cell volume: 694.2 ± 0.3 ų
• Cell temperature: 143 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for all reflections: 0.1002
• Weighted residual factors for significantly intense reflections: 0.0998
• Goodness-of-fit parameter for all reflections: 1.221
• Goodness-of-fit parameter for significantly intense reflections: 1.248
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No