Information card for entry 2016607

Structure parameters

• Chemical name: 1-(diaminomethylene)thiouron-1-ium bromide
• Formula: C2 H7 Br N4 S
• Calculated formula: C2 H7 Br N4 S
• SMILES: [Br-].S=C(NC(=[NH2+])N)N
• Title of publication: The chloride, bromide and iodide salts of 1-(diaminomethylene)thiouron-1-ium
• Authors of publication: Perpétuo, Genivaldo Júlio; Janczak, Jan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o264 - o268
• a: 4.9661 ± 0.0009 Å
• b: 7.4841 ± 0.0017 Å
• c: 9.5739 ± 0.0019 Å
• α: 94.22 ± 0.014°
• β: 90.091 ± 0.011°
• γ: 104.012 ± 0.015°
• Cell volume: 344.24 ± 0.12 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: 0.0481
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes