Information card for entry 4101091

Structure parameters

• Formula: C40 H31 N3 O
• Calculated formula: C40 H31 N3 O
• SMILES: o1c(c2ccc(C#CC#Cc3ccc(cc3)N(c3ccccc3)c3ccccc3)cc2)nnc1c1ccc(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: 9.827 ± 0.001 Å
• b: 12.841 ± 0.003 Å
• c: 14.572 ± 0.003 Å
• α: 105.15 ± 0.01°
• β: 107.81 ± 0.01°
• γ: 105.96 ± 0.01°
• Cell volume: 1558.7 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No