Information card for entry 7153076

Structure parameters

• Formula: C20 H17 N3 S2
• Calculated formula: C20 H17 N3 S2
• SMILES: S1C(C=C2S\C(C=C12)=C/c1ccc(cc1)N(CC)CC)=C(C#N)C#N
• 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: 8.3982 ± 0.0004 Å
• b: 25.3341 ± 0.0019 Å
• c: 17.1667 ± 0.0011 Å
• α: 90°
• β: 97.599 ± 0.005°
• γ: 90°
• Cell volume: 3620.3 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1243
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No