Information card for entry 7062361

Structure parameters

• Formula: C8 H6 Br2 O3 S2
• Calculated formula: C8 H6 Br2 O3 S2
• SMILES: C1(=C[C@@H]2[C@@H]([C@@H]3C=C[C@]2(S3=O)Br)S1(=O)=O)Br.C1(=C[C@H]2[C@H]([C@H]3C=C[C@@]2(S3=O)Br)S1(=O)=O)Br
• Title of publication: Dimerization reactions with oxidized brominated thiophenes
• Authors of publication: Youssef, Khaled; Allain, Magali; Cauchy, Thomas; Gohier, Frédéric
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 15
• Pages of publication: 7375 - 7380
• a: 25.0891 ± 0.0006 Å
• b: 9.7366 ± 0.0002 Å
• c: 9.1903 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2245.03 ± 0.09 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No