Information card for entry 7214026

Structure parameters

• Formula: C2 H5 N3 O3 P S
• Calculated formula: C2 H5 N3 O3 P S
• SMILES: s1c([nH+]nc1)N.P(=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: 6.2442 ± 0.0005 Å
• b: 13.1523 ± 0.0012 Å
• c: 8.5929 ± 0.0005 Å
• α: 90°
• β: 96.82 ± 0.006°
• γ: 90°
• Cell volume: 700.7 ± 0.09 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1054
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No