Information card for entry 2208932

Structure parameters

• Chemical name: 5-(2-Cyanoethylsulfanyl)-4-methylsulfanyl-1,3-dithiole-2-thione
• Formula: C7 H7 N S5
• Calculated formula: C7 H7 N S5
• SMILES: S=C1SC(SC)=C(S1)SCCC#N
• Title of publication: 5-(2-Cyanoethylsulfanyl)-4-methylsulfanyl-1,3-dithiole-2-thione
• Authors of publication: Madsen, Anders; Nielsen, Kent A.; Bond, Andrew D.; Jeppesen, Jan O.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1669 - o1670
• a: 5.0793 ± 0.0003 Å
• b: 15.7214 ± 0.0012 Å
• c: 13.9016 ± 0.0011 Å
• α: 90°
• β: 94.186 ± 0.003°
• γ: 90°
• Cell volume: 1107.13 ± 0.14 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes