Information card for entry 1549804

Structure parameters

• Chemical name: 2-Amino-4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-1-ium chloride
• Formula: C18 H18 Cl N3 O
• Calculated formula: C18 H18 Cl N3 O
• SMILES: c1(nc(cc([nH+]1)c1ccc(cc1)C)c1ccc(cc1)OC)N.[Cl-]
• Title of publication: 2-Amino-4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-1-ium chloride
• Authors of publication: Lee, Ji Hye; Koh, Dongsoo
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 8
• Pages of publication: x181152
• a: 9.9013 ± 0.0009 Å
• b: 9.9013 ± 0.0009 Å
• c: 28.981 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2460.5 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes