Information card for entry 4022266

Structure parameters

• Common name: 2,5-dibromo-3,4-ditnitrothiophene
• Chemical name: 2,5-dibromo-3,4-ditnitrothiophene
• Formula: C4 Br2 N2 O4 S
• Calculated formula: C4 Br2 N2 O4 S
• SMILES: Brc1c(c(c(s1)Br)N(=O)=O)N(=O)=O
• Title of publication: Thieno[3,4-b]pyrazines: Synthesis, Structure, and Reactivity
• Authors of publication: Don D. Kenning; Kari A. Mitchell; Tessa R. Calhoun; Melanie R. Funfar; Daniel J. Sattler; Seth C. Rasmussen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2002
• Journal volume: 67
• Pages of publication: 9073 - 9076
• a: 14.5483 ± 0.0019 Å
• b: 7.3661 ± 0.001 Å
• c: 10.7779 ± 0.0014 Å
• α: 90°
• β: 128.837 ± 0.002°
• γ: 90°
• Cell volume: 899.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0581
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.799
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No