Information card for entry 4103365

Structure parameters

• Formula: C32 H34 O4 S2
• Calculated formula: C32 H34 O4 S2
• SMILES: s1c2c(c3c4OCCCCCCOc5c(c6c2scc6)c(OCCCCCCOc3ccc4)ccc5)cc1
• Title of publication: A Self-Threading Polythiophene: Defect-Free Insulated Molecular Wires Endowed with Long Effective Conjugation Length
• Authors of publication: Kazunori Sugiyasu; Yoshihito Honsho; Ryan M. Harrison; Akira Sato; Takeshi Yasuda; Shu Seki; Masayuki Takeuchi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14754 - 14756
• a: 9.0469 ± 0.0012 Å
• b: 17.621 ± 0.003 Å
• c: 17.863 ± 0.002 Å
• α: 99.309 ± 0.002°
• β: 98.314 ± 0.002°
• γ: 100.804 ± 0.002°
• Cell volume: 2715 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No