Information card for entry 2235189

Structure parameters

• Chemical name: 2,4,5-Tris(pyridin-4-yl)-4,5-dihydro-1,3-oxazole
• Formula: C18 H14 N4 O
• Calculated formula: C18 H14 N4 O
• SMILES: n1ccc(cc1)C1=N[C@@H]([C@H](O1)c1ccncc1)c1ccncc1.n1ccc(cc1)C1=N[C@H]([C@@H](O1)c1ccncc1)c1ccncc1
• Title of publication: 2,4,5-Tris(pyridin-4-yl)-4,5-dihydro-1,3-oxazole
• Authors of publication: Campos-Gaxiola, José J.; Höpfl, Herbert; Aguirre, Gerardo; Parra-Hake, Miguel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1873
• a: 15.9777 ± 0.0013 Å
• b: 11.4504 ± 0.0009 Å
• c: 7.7573 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1419.21 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes