Information card for entry 7062363

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@@H]2S3=O)Br)S1(=O)=O)Br.C1=C([C@@H]2[C@@H]([C@@H]3C=C([C@H]2S3=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: 7.8922 ± 0.0006 Å
• b: 10.1295 ± 0.0007 Å
• c: 14.046 ± 0.001 Å
• α: 90°
• β: 99.564 ± 0.007°
• γ: 90°
• Cell volume: 1107.29 ± 0.14 ų
• Cell temperature: 294.1 ± 0.1 K
• Ambient diffraction temperature: 294.1 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No