Information card for entry 4003279

Structure parameters

• Formula: C16 H16 S2
• Calculated formula: C16 H16 S2
• SMILES: c1c2c(CCC/C2=C2\c3ccsc3CCC2)sc1
• Title of publication: Annulated Thienyl-Vinylene-Thienyl Building Blocks for π-Conjugated Copolymers: Ring Dimensions and Isomeric Structure Effects on π-Conjugation Length and Charge Transport
• Authors of publication: Takai, Atsuro; Chen, Zhihua; Yu, Xinge; Zhou, Nanjia; Marks, Tobin J.; Facchetti, Antonio
• Journal of publication: Chemistry of Materials
• Year of publication: 2016
• Journal volume: 28
• Journal issue: 16
• Pages of publication: 5772
• a: 22.031 ± 0.004 Å
• b: 8.6634 ± 0.0014 Å
• c: 6.8845 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1314 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 3
• Space group number: 54
• Hermann-Mauguin space group symbol: P c c a
• Hall space group symbol: -P 2a 2ac
• Residual factor for all reflections: 0.1107
• Residual factor for significantly intense reflections: 0.0988
• Weighted residual factors for significantly intense reflections: 0.2546
• Weighted residual factors for all reflections included in the refinement: 0.2626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No