Information card for entry 4028295

Structure parameters

• Chemical name: 2,3-Dihexyloxy-5,7-bis(2-thienyl)thieno[3,4-b]pyrazine
• Formula: C26 H32 N2 O2 S3
• Calculated formula: C26 H32 N2 O2 S2.9255
• SMILES: s1c(c2nc(OCCCCCC)c(OCCCCCC)nc2c1c1sccc1)c1sccc1
• 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: 13.7138 ± 0.0004 Å
• b: 5.5493 ± 0.0002 Å
• c: 33.3099 ± 0.001 Å
• α: 90°
• β: 94.945 ± 0.002°
• γ: 90°
• Cell volume: 2525.51 ± 0.14 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: 0.0404
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No