Information card for entry 7214029

Structure parameters

• Common name: 2-amino-1,3,4-thiadiazolium(1+) nitrate
• Formula: C2 H4 N4 O3 S
• Calculated formula: C2 H4 N4 O3 S
• SMILES: c1(scn[nH+]1)N.N(=O)(=O)[O-]
• 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: 6.6897 ± 0.0002 Å
• b: 8.3773 ± 0.0002 Å
• c: 10.9734 ± 0.0003 Å
• α: 90°
• β: 103.301 ± 0.003°
• γ: 90°
• Cell volume: 598.47 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0435
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No