Information card for entry 4029705

Structure parameters

• Formula: C41 H46 O S3
• Calculated formula: C41 H46 O S3
• SMILES: O=Cc1sc(cc1c1c(Sc2ccc3c4c2ccc2c4c(ccc2)cc3)sc(c1)CCCCCCCC)CCCCCCCC
• Title of publication: Ring-opening reaction of 2,5-dioctyldithieno[2,3-b:3',2'-d]thiophene in the presence of aryllithium reagents.
• Authors of publication: Zhong, Hao; Shi, Jianwu; Kang, Jianxun; Wang, Shaomin; Liu, Xinming; Wang, Hua
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2013
• Journal volume: 9
• Pages of publication: 767 - 774
• a: 9.3945 ± 0.0016 Å
• b: 11.3837 ± 0.0019 Å
• c: 18.54 ± 0.003 Å
• α: 83.241 ± 0.004°
• β: 79.382 ± 0.004°
• γ: 67.287 ± 0.003°
• Cell volume: 1795.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2076
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.2037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No