Information card for entry 4101545

Structure parameters

• Formula: C27 H24 Cl2 N4 O2 S3
• Calculated formula: C27 H24 Cl2 N4 O2 S3
• SMILES: C(#N)C(C#N)=C1C=CC(=C2C(CCCC)=C(C(=C3C=CC(=C(C#N)C#N)S3)S2(=O)=O)CCCC)S1.C(Cl)Cl
• Title of publication: Exploration of ground and excited electronic states of aromatic and quinoid S,S-dioxide terthiophenes. Complementary systems for enhanced electronic organic materials.
• Authors of publication: Casado, Juan; Zgierski, Marek Z; Ewbank, Paul C; Burand, Michael W; Janzen, Daron E; Mann, Kent R; Pappenfus, Ted M; Berlin, Anna; Pérez-Inestrosa, Ezequiel; Ortiz, Rocío Ponce; López Navarrete, Juan T
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 31
• Pages of publication: 10134 - 10144
• a: 9.8167 ± 0.0007 Å
• b: 10.4061 ± 0.0007 Å
• c: 14.878 ± 0.001 Å
• α: 104.959 ± 0.001°
• β: 91.728 ± 0.001°
• γ: 105.962 ± 0.001°
• Cell volume: 1403.33 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No