Information card for entry 4028296

Structure parameters

• Chemical name: 5,7-Bis(2-thienyl)thieno[3,4-b]pyrazine-2,3(1H,4H)-dione
• Formula: C15 H12 N2 O3 S3
• Calculated formula: C15 H12 N2 O3 S3
• SMILES: s1c(c2sc(c3sccc3)c3NC(=O)C(=O)Nc23)ccc1.OC
• Title of publication: Synthesis and Characterization of Thieno[3,4-b]pyrazine-Based Terthienyls: Tunable Precursors for Low Band Gap Conjugated Materials
• Authors of publication: Ryan L. Schwiderski; Seth C. Rasmussen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 5453 - 5462
• a: 11.9818 ± 0.0003 Å
• b: 13.2018 ± 0.0003 Å
• c: 10.9061 ± 0.0003 Å
• α: 90°
• β: 115.492 ± 0.001°
• γ: 90°
• Cell volume: 1557.19 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No