Information card for entry 2236769

Structure parameters

• Chemical name: 3-Methyl-5-methylsulfanyl-1,3,4-thiadiazole-2(3<i>H</i>)-thione
• Formula: C4 H6 N2 S3
• Calculated formula: C4 H6 N2 S3
• SMILES: CN1N=C(SC1=S)SC
• Title of publication: 3-Methyl-5-methylsulfanyl-1,3,4-thiadiazole-2(3<i>H</i>)-thione
• Authors of publication: Suarez, Sebastian A.; Hazari, Saroj K. S.; Ganguly, Biplab; Doctorovich, Fabio; G. Roy, Tapashi; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o3045 - o3046
• a: 9.3505 ± 0.0004 Å
• b: 22.4118 ± 0.0009 Å
• c: 7.6682 ± 0.0005 Å
• α: 90°
• β: 106.661 ± 0.005°
• γ: 90°
• Cell volume: 1539.5 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0684
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes