Information card for entry 7214028

Structure parameters

• Common name: 2-amino-1,3,4-thiadiazolium(1+) dihydrogen phosphate
• Formula: C2 H6 N3 O4 P S
• Calculated formula: C2 H6 N3 O4 P S
• SMILES: c1([nH+]ncs1)N.OP(=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: 4.4119 ± 0.0001 Å
• b: 21.9024 ± 0.0005 Å
• c: 7.519 ± 0.0002 Å
• α: 90°
• β: 94.531 ± 0.002°
• γ: 90°
• Cell volume: 724.3 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No