Information card for entry 2235695

Structure parameters

• Chemical name: 6-Amino-4-(3-iodoanilino)-2-methylpyrimidin-1-ium chloride
• Formula: C11 H12 Cl I N4
• Calculated formula: C11 H12 Cl I N4
• SMILES: Ic1cccc(Nc2nc([nH+]c(N)c2)C)c1.[Cl-]
• Title of publication: 6-Amino-4-(3-iodoanilino)-2-methylpyrimidin-1-ium chloride
• Authors of publication: Zaghary, Wafaa A.; Geffken, Detlef; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2235
• a: 12.6323 ± 0.0005 Å
• b: 19.8608 ± 0.0007 Å
• c: 5.1267 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1286.23 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 34
• Hermann-Mauguin space group symbol: P n n 2
• Hall space group symbol: P 2 -2n
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes