Information card for entry 2016608

Structure parameters

• Chemical name: 1-(diaminomethylene)thiouron-1-ium iodide
• Formula: C2 H7 I N4 S
• Calculated formula: C2 H7 I N4 S
• SMILES: [I-].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: 10.929 ± 0.003 Å
• b: 7.875 ± 0.001 Å
• c: 9.456 ± 0.002 Å
• α: 90°
• β: 111.1 ± 0.01°
• γ: 90°
• Cell volume: 759.3 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0245
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0546
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes