Information card for entry 7214030

Structure parameters

• Common name: Bis(2-amino-1,3,4-thiadiazolium(1+) selenate monohydrate
• Formula: C4 H8 N6 O5 S2 Se
• Calculated formula: C4 H8 N6 O5 S2 Se
• SMILES: O.s1c([nH+]nc1)N.[Se](=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: 5.5377 ± 0.0001 Å
• b: 13.9715 ± 0.0002 Å
• c: 7.6737 ± 0.0001 Å
• α: 90°
• β: 93.472 ± 0.001°
• γ: 90°
• Cell volume: 592.624 ± 0.016 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No