Information card for entry 1504437

Structure parameters

• Common name: 5,7-dibromo-2,3-dihexylthieno[3,4-b]pyrazine
• Chemical name: 5,7-dibromo-2,3-dihexylthieno[3,4-b]pyrazine
• Formula: C18 H26 Br2 N2 S
• Calculated formula: C18 H26 Br2 N2 S
• SMILES: Brc1sc(Br)c2nc(c(nc12)CCCCCC)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: 25.996 ± 0.005 Å
• b: 10.36 ± 0.002 Å
• c: 7.8366 ± 0.0016 Å
• α: 90°
• β: 103.12 ± 0.03°
• γ: 90°
• Cell volume: 2055.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No