Information card for entry 2230227

Structure parameters

• Common name: Ammonium-2-thiobarbiturate
• Chemical name: Ammonium 4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ide
• Formula: C4 H7 N3 O2 S
• Calculated formula: C4 H7 N3 O2 S
• SMILES: S=C1NC(=O)C=C([O-])N1.[NH4+]
• Title of publication: Ammonium 4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ide
• Authors of publication: Betz, Richard; Gerber, Thomas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1326
• a: 11.3308 ± 0.0004 Å
• b: 3.9396 ± 0.0001 Å
• c: 14.6945 ± 0.0005 Å
• α: 90°
• β: 98.644 ± 0.001°
• γ: 90°
• Cell volume: 648.49 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes