Information card for entry 2201679

Structure parameters

• Formula: C6 H6 N4 S4
• Calculated formula: C6 H6 N4 S4
• SMILES: Cc1nnc(s1)SSc1nnc(s1)C
• Title of publication: 5,5'-Dimethyl-2,2'-dithiodi-1,3,4-thiadiazole
• Authors of publication: Jun-Ling Song; Wen-Bo Zhou; Hui-Yi Zeng; Zhen-Chao Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o1045 - o1047
• a: 8.5647 ± 0.0006 Å
• b: 6.9212 ± 0.0006 Å
• c: 18.2692 ± 0.0015 Å
• α: 90°
• β: 98.074 ± 0.001°
• γ: 90°
• Cell volume: 1072.23 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0411
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes