Information card for entry 4101087

Structure parameters

• Formula: C22 H18 N2 O
• Calculated formula: C22 H18 N2 O
• SMILES: o1c(nnc1c1ccc(C#CC#C)cc1)c1ccc(C(C)(C)C)cc1
• Title of publication: Molecular wires comprising π-extended ethynyl- and butadiynyl-2,5-diphenyl-1,3,4-oxadiazole derivatives: synthesis, redox, structural and optoelectronic properties.
• Authors of publication: Wang, Changsheng; Pålsson, Lars-Olof; Batsanov, Andrei S.; Bryce, Martin R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• a: 9.536 ± 0.001 Å
• b: 10.71 ± 0.002 Å
• c: 17.567 ± 0.002 Å
• α: 90°
• β: 95.48 ± 0.01°
• γ: 90°
• Cell volume: 1785.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No