Information card for entry 2016635

Structure parameters

• Chemical name: 1-(diaminomethylene)thiouron-1-ium dihydrogen phosphate
• Formula: C2 H9 N4 O4 P S
• Calculated formula: C2 H9 N4 O4 P S
• SMILES: P(=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: 4.5229 ± 0.0008 Å
• b: 8.3241 ± 0.0011 Å
• c: 11.574 ± 0.002 Å
• α: 88.16 ± 0.012°
• β: 86.191 ± 0.011°
• γ: 87.359 ± 0.01°
• Cell volume: 434.14 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes