Information card for entry 7053215

Structure parameters

• Formula: C22 H12 S6
• Calculated formula: C22 H12 S6
• 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: 6.1799 ± 0.0012 Å
• b: 7.6986 ± 0.0015 Å
• c: 21.307 ± 0.004 Å
• α: 90°
• β: 97.69 ± 0.03°
• γ: 90°
• Cell volume: 1004.6 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.129
• Residual factor for significantly intense reflections: 0.1182
• Weighted residual factors for significantly intense reflections: 0.3378
• Weighted residual factors for all reflections included in the refinement: 0.3455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No