Information card for entry 2219869

Structure parameters

• Chemical name: 2-(4-<i>tert</i>-Butylphenyl)-5-{3,4-dibutoxy-5-[5-(4-<i>tert</i>-butylphenyl)- 1,3,4-oxadiazol-2-yl]-2-thienyl}-1,3,4-oxadiazole
• Formula: C36 H44 N4 O4 S
• Calculated formula: C36 H44 N4 O4 S
• SMILES: s1c(c2oc(nn2)c2ccc(C(C)(C)C)cc2)c(OCCCC)c(OCCCC)c1c1oc(nn1)c1ccc(C(C)(C)C)cc1
• Title of publication: 2-(4-<i>tert</i>-Butylphenyl)-5-{3,4-dibutoxy-5-[5-(4-<i>tert</i>-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-thienyl}-1,3,4-oxadiazole
• Authors of publication: Guan, Jian-ning; Li, Hai-lin; Han, Lu-na; Wang, Hai-bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2154
• a: 19.421 ± 0.004 Å
• b: 17.387 ± 0.004 Å
• c: 10.424 ± 0.002 Å
• α: 90°
• β: 94.24 ± 0.03°
• γ: 90°
• Cell volume: 3510.3 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1811
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes