Information card for entry 7214027

Structure parameters

• Common name: 2-amino-1,3,4-thiadiazolium(1+) hydrogen sulphate
• Formula: C2 H5 N3 O4 S2
• Calculated formula: C2 H5 N3 O4 S2
• SMILES: S(=O)(=O)([O-])O.s1c([nH+]nc1)N
• Title of publication: Molecular crystals of 2-amino-1,3,4-thiadiazole with inorganic oxyacids – crystal engineering, phase transformations and NLO properties
• Authors of publication: Matulková, I.; Cihelka, J.; Pojarová, M.; Fejfarová, K.; Dušek, M.; Císařová, I.; Vaněk, P.; Kroupa, J.; Němec, P.; Tesařová, N.; Němec, I.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 9
• Pages of publication: 1763
• a: 5.2 ± 0.00007 Å
• b: 10.2243 ± 0.00015 Å
• c: 13.06242 ± 0.00017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 694.481 ± 0.017 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0202
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.0503
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No