Information card for entry 2228740

Structure parameters

• Chemical name: 5-(4-Pyridyl)-1,3,4-thiadiazole-2(3<i>H</i>)-thione
• Formula: C7 H5 N3 S2
• Calculated formula: C7 H5 N3 S2
• SMILES: S1C(=S)NN=C1c1ccncc1
• Title of publication: 5-(4-Pyridyl)-1,3,4-thiadiazole-2(3<i>H</i>)-thione
• Authors of publication: Liu, Xu-Feng; Liu, Xing-Hai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o202
• a: 7.837 ± 0.003 Å
• b: 15.971 ± 0.005 Å
• c: 6.694 ± 0.002 Å
• α: 90°
• β: 103.68 ± 0.004°
• γ: 90°
• Cell volume: 814.1 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0333
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes