Information card for entry 2207890

Structure parameters

• Common name: 2-mercapto-1,3,4-thiadiazole
• Chemical name: 1,3,4-Thiadiazolium-2-thiolate
• Formula: C2 H2 N2 S2
• Calculated formula: C2 H2 N2 S2
• SMILES: S1C(=S)NN=C1
• Title of publication: 1,3,4-Thiadiazolium-2-thiolate
• Authors of publication: Pu-Zhou Hu; Jian-Ge Wang; Lu-Fang Ma; Bang-Tun Zhao; Li-Ya Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o350 - o351
• a: 8.623 ± 0.002 Å
• b: 8.249 ± 0.002 Å
• c: 13.075 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 930 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0225
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes