Information card for entry 2016488

Structure parameters

• Chemical name: 1-(Diaminomethylene)thiourea
• Formula: C2 H6 N4 S
• Calculated formula: C2 H6 N4 S
• SMILES: S=C(N=C(N)N)N
• Title of publication: 1-(Diaminomethylene)thiourea: a tautomer of 2-imino-4-thiobiuret
• Authors of publication: Janczak, Jan; Perpétuo, Genivaldo Júlio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o114 - o116
• a: 13.505 ± 0.002 Å
• b: 5.38 ± 0.001 Å
• c: 14.111 ± 0.003 Å
• α: 90°
• β: 95.05 ± 0.02°
• γ: 90°
• Cell volume: 1021.3 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0506
• 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