Information card for entry 2217914

Structure parameters

• Formula: C11 H11 N3
• Calculated formula: C11 H11 N3
• SMILES: Nc1nc(cc(n1)c1ccccc1)C
• Title of publication: 4-Methyl-6-phenylpyrimidin-2-amine
• Authors of publication: Li, Zhen-Jiang; Huang, Jun-E; Meng, A-Lan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o759
• a: 14.0558 ± 0.0011 Å
• b: 9.3808 ± 0.0007 Å
• c: 18.5227 ± 0.0012 Å
• α: 90°
• β: 125.95 ± 0.004°
• γ: 90°
• Cell volume: 1977.1 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• 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: 0.0538
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes