Information card for entry 2211505

Structure parameters

• Chemical name: 5-(3-Pyridyl)-1,3,4-oxadiazole-2-thione
• Formula: C7 H5 N3 O S
• Calculated formula: C7 H5 N3 O S
• SMILES: S=C1OC(=NN1)c1cnccc1
• Title of publication: 5-(3-Pyridyl)-1,3,4-oxadiazole-2-thione
• Authors of publication: Yong-Tao Wang; Zhen-Wei Qiang; Wen-Zhu Wan; Gui-Mei Tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5585 - o5586
• a: 5.1351 ± 0.0002 Å
• b: 18.194 ± 0.0007 Å
• c: 8.5727 ± 0.0004 Å
• α: 90°
• β: 98.694 ± 0.003°
• γ: 90°
• Cell volume: 791.73 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0542
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes