Information card for entry 7214032

Structure parameters

• Common name: 2-amino-1,3,4-tihiadiazole 2-amino-1,3,4-thiadiazolium(1+) perchlorate
• Formula: C4 H7 Cl N6 O4 S2
• Calculated formula: C4 H7 Cl N6 O4 S2
• SMILES: c1(N)[nH+]ncs1.c1(nncs1)N.[O-]Cl(=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: 4.9817 ± 0.0001 Å
• b: 20.0865 ± 0.0003 Å
• c: 11.0569 ± 0.0002 Å
• α: 90°
• β: 90.643 ± 0.002°
• γ: 90°
• Cell volume: 1106.34 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0301
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No