Information card for entry 2239780

Structure parameters

• Chemical name: 2,3,5,6-Tetrakis(bromomethyl)pyrazine
• Formula: C8 H8 Br4 N2
• Calculated formula: C8 H8 Br4 N2
• SMILES: BrCc1c(CBr)nc(CBr)c(CBr)n1
• Title of publication: Crystal structure of a tetrakis-substituted pyrazine compound: 2,3,5,6-tetrakis(bromomethyl)pyrazine
• Authors of publication: Assoumatine, Tokouré; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: 51 - 53
• a: 9.6858 ± 0.0004 Å
• b: 9.6858 ± 0.0004 Å
• c: 26.5116 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2487.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes