Information card for entry 2217799

Structure parameters

• Chemical name: 5-Phenyl-2-(4-pyridyl)pyrimidine
• Formula: C15 H11 N3
• Calculated formula: C15 H11 N3
• SMILES: c1ccc(cc1)c1cnc(nc1)c1ccncc1
• Title of publication: 5-Phenyl-2-(4-pyridyl)pyrimidine
• Authors of publication: Santoni, Marie-Pierre C.; Yu, Siu Hong; Hanan, Garry S.; Proust, Anna; Hasenknopf, Bernold
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o584
• a: 9.2813 ± 0.0005 Å
• b: 9.3609 ± 0.0005 Å
• c: 13.9001 ± 0.0007 Å
• α: 71.462 ± 0.002°
• β: 86.957 ± 0.002°
• γ: 75.788 ± 0.003°
• Cell volume: 1109.54 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes