Information card for entry 2239840

Structure parameters

• Chemical name: 5-Amino-1,3,4-thiadiazol-2(3<i>H</i>)-one
• Formula: C2 H3 N3 O S
• Calculated formula: C2 H3 N3 O S
• SMILES: S1C(=O)NN=C1N
• Title of publication: Crystal structure of a monoclinic polymorph of 5-amino-1,3,4-thiadiazol-2(3<i>H</i>)-one
• Authors of publication: Kim, Namhun; Kang, Sung Kwon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o922
• a: 3.8182 ± 0.0003 Å
• b: 10.8166 ± 0.0007 Å
• c: 21.8043 ± 0.0015 Å
• α: 90°
• β: 91.015 ± 0.004°
• γ: 90°
• Cell volume: 900.38 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.061
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes