Information card for entry 7053213

Structure parameters

• Formula: C30 H20 S2
• Calculated formula: C30 H20 S2
• SMILES: c1(c2ccccc2)c(c2ccccc2)c2c(s1)c(c(c1ccccc1)s2)c1ccccc1
• 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: 6.1134 ± 0.0012 Å
• b: 12.529 ± 0.003 Å
• c: 14.622 ± 0.003 Å
• α: 90°
• β: 92.51 ± 0.03°
• γ: 90°
• Cell volume: 1118.9 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• 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: 0.0481
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No