Information card for entry 2016554

Structure parameters

• Chemical name: morpholin-4-ium 4-amino-2-(morpholin-4-yl)-5-nitroso-6-oxo-1,6-dihydropyrimidin-1-ide
• Formula: C12 H20 N6 O4
• Calculated formula: C12 H20 N6 O4
• SMILES: [O-]c1nc(nc(N)c1N=O)N1CCOCC1.O1CC[NH2+]CC1
• Title of publication: Hydrogen-bonded sheet structures in neutral, anionic and hydrated 6-amino-2-(morpholin-4-yl)-5-nitrosopyrimidines
• Authors of publication: Orozco, Fabían; Insuasty, Braulio; Low, John N.; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o220 - o225
• a: 9.441 ± 0.0011 Å
• b: 16.347 ± 0.004 Å
• c: 18.799 ± 0.005 Å
• α: 90°
• β: 90.045 ± 0.015°
• γ: 90°
• Cell volume: 2901.3 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes