Information card for entry 7153529

Structure parameters

• Chemical name: 2-(4-tert-butylphenyl)-5-{4-(5-ethynyl-2-thienylethynyl)phenyl}- 1,3,4-oxadiazole
• Formula: C26 H20 N2 O S
• Calculated formula: C26 H19.95 N2 O S
• 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: 6.345 ± 0.002 Å
• b: 6.985 ± 0.002 Å
• c: 23.672 ± 0.008 Å
• α: 94.24 ± 0.01°
• β: 91.96 ± 0.01°
• γ: 91.93 ± 0.01°
• Cell volume: 1045 ± 0.6 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: 0.0725
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No