Information card for entry 2016832

Structure parameters

• Chemical name: 3,5-diamino-1,2,4-thiadiazole
• Formula: C2 H4 N4 S
• Calculated formula: C2 H4 N4 S
• SMILES: s1nc(nc1N)N
• Title of publication: Products of the oxidation of 1-(diaminomethylene)thiourea with hydrogen peroxide
• Authors of publication: Hołyńska, Małgorzata; Kubiak, Maria
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o609 - o612
• a: 3.923 ± 0.004 Å
• b: 10.701 ± 0.009 Å
• c: 10.754 ± 0.009 Å
• α: 90°
• β: 93.4 ± 0.08°
• γ: 90°
• Cell volume: 450.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes