Information card for entry 7153075

Structure parameters

• Formula: C24 H24 N2 O S2
• Calculated formula: C24 H24 N2 O S2
• SMILES: C1(OC(=CC(C=1)=C/C=C1/C(Sc2ccsc12)=C(C#N)C#N)C(C)(C)C)C(C)(C)C
• Title of publication: Push-pull systems bearing a quinoid/aromatic thieno[3,2-b]thiophene moiety: synthesis, ground state polarization and second-order nonlinear properties.
• Authors of publication: Marco, A Belén; Andreu, Raquel; Franco, Santiago; Garín, Javier; Orduna, Jesús; Villacampa, Belén; Diosdado, Beatriz E.; López Navarrete, Juan T; Casado, Juan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 37
• Pages of publication: 6338 - 6349
• a: 11.098 ± 0.0005 Å
• b: 6.7887 ± 0.0004 Å
• c: 15.8764 ± 0.001 Å
• α: 90°
• β: 98.064 ± 0.005°
• γ: 90°
• Cell volume: 1184.32 ± 0.12 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No