Information card for entry 2227912

Structure parameters

• Chemical name: 2,6-Diamino-4-oxo-3,4-dihydropyrimidin-1-ium chloride dihydrate
• Formula: C4 H11 Cl N4 O3
• Calculated formula: C4 H11 Cl N4 O3
• SMILES: [Cl-].O.O.O=c1[nH]c(N)[nH+]c(c1)N
• Title of publication: 2,6-Diamino-4-oxo-3,4-dihydropyrimidin-1-ium chloride dihydrate
• Authors of publication: Suleiman Gwaram, Nura; Khaledi, Hamid; Mohd Ali, Hapipah
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2294
• a: 20.4162 ± 0.0004 Å
• b: 6.603 ± 0.0001 Å
• c: 12.8876 ± 0.0002 Å
• α: 90°
• β: 107.903 ± 0.001°
• γ: 90°
• Cell volume: 1653.23 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0275
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes