Information card for entry 2017001

Structure parameters

• Chemical name: 1-(diaminomethylene)thiouron-1-ium nitrate
• Formula: C2 H7 N5 O3 S
• Calculated formula: C2 H7 N5 O3 S
• SMILES: N(=O)(=O)[O-].S=C(NC(=[NH2+])N)N
• Title of publication: Two-dimensional hydrogen-bonded networks in 1-(diaminomethylene)thiouron-1-ium nitrate and bis[1-(diaminomethylene)thiouron-1-ium] phosphonate monohydrate
• Authors of publication: Janczak, Jan; Perpétuo, Genivaldo Julio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o118 - o120
• a: 9.776 ± 0.002 Å
• b: 8.332 ± 0.0017 Å
• c: 10.003 ± 0.002 Å
• α: 90°
• β: 115.08 ± 0.03°
• γ: 90°
• Cell volume: 738 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes