Information card for entry 7153527

Structure parameters

• Common name: 2-(4-tert-butylphenyl)-5-(4-(2-pyrazylethynyl)phenyl)-1,3,4- oxadiazole
• Chemical name: 2-(4-tert-butylphenyl)-5-{4-(2-pyrazylethynyl)phenyl}- 1,3,4-oxadiazole
• Formula: C24 H20 N4 O
• Calculated formula: C24 H20 N4 O
• SMILES: o1c(nnc1c1ccc(cc1)C#Cc1nccnc1)c1ccc(cc1)C(C)(C)C
• Title of publication: Ethynyl ?-extended 2,5-diphenyl-1,3,4-oxadiazoles and 2-phenyl 5-(2-thienyl)-1,3,4-oxadiazoles: synthesis, X-ray crystal structures and optical properties
• Authors of publication: Hughes, Gregory; Kreher, David; Wang, Changsheng; Batsanov, Andrei S.; Bryce, Martin R.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 22
• Pages of publication: 3363 - 3367
• a: 22.881 ± 0.003 Å
• b: 6.314 ± 0.001 Å
• c: 28.86 ± 0.004 Å
• α: 90°
• β: 109.86 ± 0.01°
• γ: 90°
• Cell volume: 3921.4 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No