Information card for entry 2239848

Structure parameters

• Chemical name: 2-Amino-5-methylsulfanyl-1,3,4-thiadiazol-3-ium chloride monohydrate
• Formula: C3 H8 Cl N3 O S2
• Calculated formula: C3 H8 Cl N3 O S2
• SMILES: S(c1sc([nH+]n1)N)C.[Cl-].O
• Title of publication: Crystal structure of 2-amino-5-methylsulfanyl-1,3,4-thiadiazol-3-ium chloride monohydrate
• Authors of publication: Soudani, Sarra; Aubert, Emmanuel; Jelsch, Christian; Ben Nasr, Cherif
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o913 - o914
• a: 13.3826 ± 0.0002 Å
• b: 9.4258 ± 0.0001 Å
• c: 13.5762 ± 0.0002 Å
• α: 90°
• β: 99.453 ± 0.001°
• γ: 90°
• Cell volume: 1689.27 ± 0.04 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0231
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.0542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes