Information card for entry 4101088

Structure parameters

• Formula: C40 H34 N4 O2
• Calculated formula: C40 H34 N4 O2
• SMILES: o1c(c2ccc(cc2)C#CC#Cc2ccc(cc2)c2oc(nn2)c2ccc(cc2)C(C)(C)C)nnc1c1ccc(cc1)C(C)(C)C
• 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: 31.526 ± 0.003 Å
• b: 6.1185 ± 0.0004 Å
• c: 16.6372 ± 0.0014 Å
• α: 90°
• β: 104.54 ± 0.01°
• γ: 90°
• Cell volume: 3106.4 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No