Information card for entry 4023820

Structure parameters

• Common name: 2,3-bis(bromomethyl)thieno[3,4-b]pyrazine
• Chemical name: 2,3-bis(bromomethyl)thieno[3,4-b]pyrazine
• Formula: C8 H6 Br2 N2 S
• Calculated formula: C8 H6 Br2 N2 S
• SMILES: BrCc1nc2c(nc1CBr)csc2
• Title of publication: Synthesis and Characterization of New 2,3-Disubstituted Thieno[3,4-b]pyrazines: Tunable Building Blocks for Low Band Gap Conjugated Materials
• Authors of publication: Li Wen; Jon P. Nietfeld; Chad M. Amb; Seth C. Rasmussen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8529 - 8536
• a: 10.577 ± 0.009 Å
• b: 12.475 ± 0.01 Å
• c: 7.715 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1018 ± 1.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No