Information card for entry 2019167

Structure parameters

• Chemical name: 2,5-Bis[4-methyl-3-(pyridin-3-yl)phenyl]-1,3,4-oxadiazole
• Formula: C26 H20 N4 O
• Calculated formula: C26 H20 N4 O
• SMILES: Cc1ccc(cc1c1cccnc1)c1nnc(o1)c1ccc(c(c1)c1cccnc1)C
• Title of publication: 2,5-Bis[4-methyl-3-(pyridin-3-yl)phenyl]-1,3,4-oxadiazole and its one-dimensional polymeric complex with ZnCl~2~
• Authors of publication: Hou, Shan; Liu, Qi-Kui; Li, Yan-An; Ma, Jian-Ping; Dong, Yu-Bin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: 1108 - 1111
• a: 12.786 ± 0.003 Å
• b: 7.872 ± 0.0018 Å
• c: 20.732 ± 0.005 Å
• α: 90°
• β: 105.573 ± 0.003°
• γ: 90°
• Cell volume: 2010.1 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0531
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No