Information card for entry 4028029

Structure parameters

• Formula: C8 H3 Br S3
• Calculated formula: C8 H3 Br S3
• SMILES: Brc1csc2sc3c(c12)csc3
• Title of publication: Selectivity of Br/Li Exchange and Deprotonation of 4,4'-Dibromo-3,3'-bithiophene for Synthesis of Symmetrical and Unsymmetrical Dithienoheteroaromatic Rings
• Authors of publication: Hui Han; Wenling Zhao; Jinsheng Song; Chunli Li; Hua Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 2726 - 2730
• a: 15.957 ± 0.004 Å
• b: 4.0031 ± 0.001 Å
• c: 15.819 ± 0.004 Å
• α: 90°
• β: 116.708 ± 0.003°
• γ: 90°
• Cell volume: 902.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1372
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.2057
• Weighted residual factors for all reflections included in the refinement: 0.2367
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No