Information card for entry 1504436

Structure parameters

• Common name: 2,3-dihexylthieno[3,4-b]pyrazine
• Chemical name: 2,3-dihexylthieno[3,4-b]pyrazine
• Formula: C18 H28 N2 S
• Calculated formula: C18 H28 N2 S
• SMILES: s1cc2nc(CCCCCC)c(nc2c1)CCCCCC
• Title of publication: Poly(2,3-dihexylthieno[3,4-b]pyrazine) via GRIM Polymerization: Simple Preparation of a Solution Processable, Low-Band-Gap Conjugated Polymer
• Authors of publication: Wen, Li; Duck, Benjamin C.; Dastoor, Paul C.; Rasmussen, Seth C.
• Journal of publication: Macromolecules
• Year of publication: 2008
• Journal volume: 41
• Journal issue: 13
• Pages of publication: 4576
• a: 6.8939 ± 0.0014 Å
• b: 10.021 ± 0.002 Å
• c: 13.685 ± 0.003 Å
• α: 86.94 ± 0.03°
• β: 77.72 ± 0.03°
• γ: 88.07 ± 0.03°
• Cell volume: 922.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1679
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No