Information card for entry 7153530

Structure parameters

• Chemical name: 2-(4-tert-butylphenyl)-5-{5-(2-pyrazyl-ethynyl)-2-thienyl}- 1,3,4-oxadiazole, chloroform monosolvate
• Formula: C23 H19 Cl3 N4 O S
• Calculated formula: C23 H19 Cl3 N4 O S
• SMILES: s1c(c2oc(nn2)c2ccc(cc2)C(C)(C)C)ccc1C#Cc1nccnc1.ClC(Cl)Cl
• 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: 6.1798 ± 0.0004 Å
• b: 26.851 ± 0.008 Å
• c: 13.65 ± 0.001 Å
• α: 90°
• β: 92.26 ± 0.01°
• γ: 90°
• Cell volume: 2263.2 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0647
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No