Information card for entry 1540520

Structure parameters

• Formula: C28 H36 S2
• Calculated formula: C28 H36 S2
• SMILES: s1c2c3ccc4c(sc(c4)CCCCCCC)c3ccc2cc1CCCCCCC
• 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: 6.1837 ± 0.0006 Å
• b: 9.106 ± 0.0005 Å
• c: 11.6714 ± 0.0006 Å
• α: 67.24 ± 0.005°
• β: 76.721 ± 0.006°
• γ: 79.135 ± 0.006°
• Cell volume: 586.18 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No