Information card for entry 2017099

Structure parameters

• Chemical name: Piperidinium 6-amino-3-methyl-5-nitroso-2,4-dioxo-1,2,3,tetrahydropyrimidin-1-ide 6-amino-3-methyl-5-nitrosopyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
• Formula: C15 H23 N9 O6
• Calculated formula: C15 H23 N9 O6
• SMILES: n1c(c(N=O)c(=O)n(c1[O-])C)N.N1C(=O)N(C(=O)C(=C1N)N=O)C.[NH2+]1CCCCC1
• Title of publication: The 2:1 salt-type adduct formed between 6-amino-3-methyl-5-nitrosopyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione and piperidine: sheets containing 20 independent hydrogen bonds
• Authors of publication: Orozco, Fabián; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o257 - o260
• a: 9.3287 ± 0.0019 Å
• b: 13.1352 ± 0.001 Å
• c: 16.2814 ± 0.0019 Å
• α: 87.815 ± 0.01°
• β: 74.095 ± 0.01°
• γ: 89.987 ± 0.016°
• Cell volume: 1917.2 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2202
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.2163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes