Information card for entry 7237942

Structure parameters

• Formula: C38 H42 Br2 N2 O6 S2
• Calculated formula: C38 H42 Br2 N2 O6 S2
• Title of publication: Synthesis of an isomerically pure thienoquinoid for unipolar n-type conjugated polymers: effect of backbone curvature on charge transport performance
• Authors of publication: Guo, Kai; Wu, Botao; Jiang, Yu; Wang, Zhongli; Liang, Ziqi; Li, Yuning; Deng, Yunfeng; Geng, Yanhou
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 33
• Pages of publication: 10352
• a: 9.1587 ± 0.0006 Å
• b: 10.6229 ± 0.0007 Å
• c: 11.4011 ± 0.0008 Å
• α: 101.576 ± 0.006°
• β: 109.827 ± 0.006°
• γ: 108.65 ± 0.006°
• Cell volume: 927.32 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0795
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.2158
• Weighted residual factors for all reflections included in the refinement: 0.2174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No