Information card for entry 2017002

Structure parameters

• Chemical name: bis[1-(diaminomethylene)thiouron-1-ium] phosphonate monohydrate
• Formula: C4 H17 N8 O4 P S2
• Calculated formula: C4 H17 N8 O4 P S2
• SMILES: P(=O)([O-])[O-].S=C(NC(=[NH2+])N)N.S=C(NC(=[NH2+])N)N.O
• 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: 7.6109 ± 0.0012 Å
• b: 7.8771 ± 0.0014 Å
• c: 12.758 ± 0.002 Å
• α: 72.7 ± 0.016°
• β: 72.961 ± 0.015°
• γ: 85.842 ± 0.014°
• Cell volume: 698.1 ± 0.2 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: 0.0965
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes