Information card for entry 2231698

Structure parameters

• Chemical name: 2-[(<i>E</i>)-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)iminomethyl]pyridinium bromide
• Formula: C12 H14 Br N5 O2
• Calculated formula: C12 H14 Br N5 O2
• SMILES: O=C1N(C(N)=C(/N=C/c2[nH+]cccc2)C(=O)N1C)C.[Br-]
• Title of publication: 2-[(<i>E</i>)-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)iminomethyl]pyridinium bromide
• Authors of publication: Booysen, Irvin; Ismail, Muhammed; Gerber, Thomas; Hosten, Eric; Betz, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2387 - o2388
• a: 8.952 ± 0.0002 Å
• b: 4.963 ± 0.0001 Å
• c: 30.9123 ± 0.0006 Å
• α: 90°
• β: 105.391 ± 0.001°
• γ: 90°
• Cell volume: 1324.14 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes