Information card for entry 4101090

Structure parameters

• Formula: C29 H26 N2 O S4
• Calculated formula: C29 H26 N2 O S4
• SMILES: S1C(SC(=C1C#Cc1ccc(c2oc(nn2)c2ccc(C(C)(C)C)cc2)cc1)C)=C1SC(=C(S1)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: 24.26 ± 0.007 Å
• b: 6.624 ± 0.002 Å
• c: 16.348 ± 0.005 Å
• α: 90°
• β: 92.55 ± 0.01°
• γ: 90°
• Cell volume: 2624.5 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No