Information card for entry 2016634

Structure parameters

• Chemical name: 1-(diaminomethylene)thiouron-1-ium hydrogen sulfate
• Formula: C2 H8 N4 O4 S2
• Calculated formula: C2 H8 N4 O4 S2
• SMILES: S(=O)(=O)([O-])O.S=C(NC(=[NH2+])N)N
• Title of publication: Hydrogen-bonded networks in crystals of 1-(diaminomethylene)thiouron-1-ium perchlorate, hydrogen sulfate, dihydrogen phosphate and dihydrogen arsenate
• Authors of publication: Janczak, Jan; Perpétuo, Genivaldo Julio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o330 - o334
• a: 7.8371 ± 0.0011 Å
• b: 8.103 ± 0.002 Å
• c: 8.104 ± 0.002 Å
• α: 60.88 ± 0.01°
• β: 65.99 ± 0.01°
• γ: 87.54 ± 0.02°
• Cell volume: 402.86 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes