Information card for entry 2231298

Structure parameters

• Chemical name: 4,6-Dimethyl-2-(naphthalen-1-yl)pyrimidine
• Formula: C16 H14 N2
• Calculated formula: C16 H14 N2
• SMILES: c1(cccc2ccccc12)c1nc(cc(C)n1)C
• Title of publication: 4,6-Dimethyl-2-(naphthalen-1-yl)pyrimidine
• Authors of publication: Zhang, Xiao-Xue; Zhu, Deng-Yong; Hao, Xin-Qi; Dong, Xin-Ming; Song, Mao-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2109
• a: 14.9022 ± 0.0018 Å
• b: 11.4756 ± 0.0014 Å
• c: 15.9499 ± 0.0019 Å
• α: 90°
• β: 111.028 ± 0.001°
• γ: 90°
• Cell volume: 2546 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0654
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes