Information card for entry 7237033

Structure parameters

• Formula: C11 H4 F3 N O4 S
• Calculated formula: C11 H4 F3 N O4 S
• Title of publication: 3,4-Phenylenedioxythiophenes (PheDOTs) functionalized with electron-withdrawing groups and their analogs for organic electronics
• Authors of publication: Krompiec, Michal P.; Baxter, Sean N.; Klimareva, Elena L.; Yufit, Dmitry S.; Congrave, Daniel G.; Britten, Thomas K.; Perepichka, Igor F.
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2018
• Journal volume: 6
• Journal issue: 14
• Pages of publication: 3743
• a: 6.2118 ± 0.001 Å
• b: 7.0519 ± 0.0013 Å
• c: 14.316 ± 0.002 Å
• α: 79.354 ± 0.014°
• β: 79.598 ± 0.013°
• γ: 65.073 ± 0.016°
• Cell volume: 555.18 ± 0.17 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1107
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.2125
• Weighted residual factors for all reflections included in the refinement: 0.2398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No