Information card for entry 2204410

Structure parameters

• Chemical name: 2-(3,5-dimethyl)phenyl-5-(4-ethyl)phenyl-1,3,4-oxadiazole
• Formula: C18 H18 N2 O
• Calculated formula: C18 H18 N2 O
• SMILES: n1nc(oc1c1ccc(cc1)CC)c1cc(cc(c1)C)C
• Title of publication: 2-(3,5-Dimethylphenyl)-5-(4-ethylphenyl)-1,3,4-oxadiazole
• Authors of publication: Chun-Hui Mao; Qing-Min Wang; Run-Qiu Huang; Li Chen; Jian Shang; Hai-Bin Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1823 - o1825
• a: 8.534 ± 0.004 Å
• b: 16.122 ± 0.006 Å
• c: 22.481 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3093 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.126
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes