Information card for entry 1551069

Structure parameters

• Chemical name: 6-Amino-2-iminiumyl-4-oxo-1,2,3,4-tetrahydropyrimidin-5-aminium sulfate monohydrate
• Formula: C4 H11 N5 O6 S
• Calculated formula: C4 H11 N5 O6 S
• SMILES: S(=O)(=O)([O-])[O-].O=c1[nH]c([nH+]c(c1[NH3+])N)N.O
• Title of publication: 6-Amino-2-iminiumyl-4-oxo-1,2,3,4-tetrahydropyrimidin-5-aminium sulfate monohydrate
• Authors of publication: Tapmeyer, Lukas; Prill, Dragica
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 5
• Pages of publication: x190689
• a: 7.0128 ± 0.0007 Å
• b: 7.9882 ± 0.0008 Å
• c: 9.0732 ± 0.0009 Å
• α: 74.121 ± 0.004°
• β: 86.734 ± 0.004°
• γ: 79.29 ± 0.004°
• Cell volume: 480.36 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0866
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.2624
• Weighted residual factors for all reflections included in the refinement: 0.2812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.399
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes