Information card for entry 1540521

Structure parameters

• Formula: C28 H32 O2 S2
• Calculated formula: C28 H32 O2 S2
• SMILES: c12ccc3c4cc(C(=O)CCCCCC)sc4ccc3c1cc(C(=O)CCCCCC)s2
• 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: 5.4552 ± 0.0002 Å
• b: 9.113 ± 0.0003 Å
• c: 24.9685 ± 0.0008 Å
• α: 80.515 ± 0.002°
• β: 88.025 ± 0.002°
• γ: 77.197 ± 0.002°
• Cell volume: 1193.85 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0416
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No