Information card for entry 1548721

Structure parameters

• Formula: C13 H5 Br2 F2 N S
• Calculated formula: C13 H5 Br2 F2 N S
• SMILES: Brc1sc(cc1)/C(=C/c1cc(F)c(Br)cc1F)C#N
• Title of publication: Cyanostyrylthiophene-Based Ambipolar Conjugated Polymers: Synthesis, Properties, and Analyses of Backbone Fluorination Effect
• Authors of publication: Lin, Zuzhang; Liu, Xiaotong; Zhang, Weifeng; Huang, Jianyao; Wang, Qiang; Shi, Keli; Chen, Zhihui; Zhou, Yankai; Wang, Liping; Yu, Gui
• Journal of publication: Macromolecules
• Year of publication: 2018
• Journal volume: 51
• Journal issue: 3
• Pages of publication: 966
• a: 3.963 ± 0.003 Å
• b: 5.849 ± 0.005 Å
• c: 27.67 ± 0.03 Å
• α: 90°
• β: 91.654 ± 0.012°
• γ: 90°
• Cell volume: 641.1 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No