Information card for entry 1540523

Structure parameters

• Formula: C26 H26 S2
• Calculated formula: C26 H26 S2
• SMILES: s1c2c(c3c4c(sc3c(c2c2c1cccc2)CCCC)cccc4)CCCC
• Title of publication: Sulfoxide-directed metal-free cross-couplings in the expedient synthesis of benzothiophene-based components of materials
• Authors of publication: Eberhart, Andrew J.; Shrives, Harry; Zhang, Yuntong; Carrër, Amandine; Parry, Adam V. S.; Tate, Daniel J.; Turner, Michael L.; Procter, David J.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 1281
• a: 21.1876 ± 0.0007 Å
• b: 4.6865 ± 0.0002 Å
• c: 20.8975 ± 0.0008 Å
• α: 90°
• β: 91.004 ± 0.002°
• γ: 90°
• Cell volume: 2074.71 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No