Information card for entry 7214033

Structure parameters

• Common name: 2-amino-1,3,5-thiadiazolium(1+) perchlorate
• Formula: C3 H Cl N3 O4 S
• Calculated formula: C2 H4 Cl N3 O4 S
• SMILES: Cl(=O)(=O)(=O)[O-].s1c(N)[nH+]nc1
• 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: 5.0168 ± 0.0003 Å
• b: 18.6658 ± 0.0011 Å
• c: 7.4367 ± 0.0005 Å
• α: 90°
• β: 102.148 ± 0.002°
• γ: 90°
• Cell volume: 680.8 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0235
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 0.597
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No