Information card for entry 7119934

Structure parameters

• Formula: C46 H62 O6 S2
• Calculated formula: C46 H62 O6 S2
• SMILES: C(CCCCCCOc1c2S(=O)(=O)C(=Cc2c(OCCCCCCCCCCCC)c2S(=O)(=O)C(=Cc12)c1ccccc1)c1ccccc1)CCCCC
• Title of publication: Regioselective copper-catalyzed direct arylation of benzodithiophene-S,S-tetraoxide.
• Authors of publication: Khambhati, D. P.; Sachinthani, K. A. N.; Rheingold, A. L.; Nelson, T. L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 37
• Pages of publication: 5107 - 5109
• a: 14.9364 ± 0.0003 Å
• b: 7.6637 ± 0.0002 Å
• c: 18.4671 ± 0.0004 Å
• α: 90°
• β: 97.593 ± 0.001°
• γ: 90°
• Cell volume: 2095.36 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No