Information card for entry 1505497

Structure parameters

• Common name: Me2 6T O4
• Formula: C21.25 H25.5 Cl0.5 O2 S3
• Calculated formula: C21.25 H25.5 Cl0.5 O2 S3
• Title of publication: Reverse selectivity in m-CPBA oxidation of oligothiophenes to sulfones.
• Authors of publication: Pappenfus, Ted M.; Melby, Jacob H.; Hansen, Brent B.; Sumption, Devin M.; Hubers, Scott A.; Janzen, Daron E.; Ewbank, Paul C.; McGee, Kari A.; Burand, Michael W.; Mann, Kent R.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 19
• Pages of publication: 3721 - 3724
• a: 8.142 ± 0.0016 Å
• b: 10.833 ± 0.002 Å
• c: 13.146 ± 0.003 Å
• α: 103.28 ± 0.03°
• β: 103.16 ± 0.03°
• γ: 95.53 ± 0.03°
• Cell volume: 1085.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No