Information card for entry 7053214

Structure parameters

• Formula: C14 H6 Br2 S4
• Calculated formula: C14 H6 Br2 S4
• SMILES: c12c(c(c3cccs3)sc1c(c(c1cccs1)s2)Br)Br
• Title of publication: Synthesis, crystal structure, and polymerization of butterfly-shaped thieno[3,2-b]thiophene oligomers
• Authors of publication: Liu, Ying; Liu, Qida; Zhang, Xingye; Ai, Ling; Wang, Yang; Peng, Ruixiang; Ge, Ziyi
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 4
• Pages of publication: 1189
• a: 3.9007 ± 0.0011 Å
• b: 11.814 ± 0.003 Å
• c: 15.453 ± 0.003 Å
• α: 90°
• β: 94.644 ± 0.014°
• γ: 90°
• Cell volume: 709.8 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0974
• Residual factor for significantly intense reflections: 0.0964
• Weighted residual factors for significantly intense reflections: 0.2658
• Weighted residual factors for all reflections included in the refinement: 0.2661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No