Information card for entry 7153528

Structure parameters

• Chemical name: 2-(4-tert-butylphenyl)-5-{4-(3-thienylethynyl)phenyl}- 1,3,4-oxadiazole
• Formula: C24 H20 N2 O S
• Calculated formula: C24 H20 N2 O S
• SMILES: s1cc(C#Cc2ccc(c3oc(nn3)c3ccc(cc3)C(C)(C)C)cc2)cc1
• 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: 6.1665 ± 0.0005 Å
• b: 6.9748 ± 0.0005 Å
• c: 22.943 ± 0.003 Å
• α: 83.55 ± 0.01°
• β: 84.09 ± 0.01°
• γ: 83.67 ± 0.01°
• Cell volume: 970.45 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No