Information card for entry 1507658

Structure parameters

• Formula: C44 H42 O8 S4
• Calculated formula: C44 H42 O8 S4
• SMILES: s1c(cc2c3c4OCCCCCCOc5c(c6cc(sc6c12)c1scc2OCCOc12)c(OCCCCCCOc3ccc4)ccc5)c1scc2OCCOc12
• Title of publication: Electrochemical Generation and Spectroscopic Characterization of Charge Carriers within Isolated Planar Polythiophene
• Authors of publication: Shomura, Ryo; Sugiyasu, Kazunori; Yasuda, Takeshi; Sato, Akira; Takeuchi, Masayuki
• Journal of publication: Macromolecules
• Year of publication: 2012
• Journal volume: 45
• Journal issue: 9
• Pages of publication: 3759
• a: 11.705 ± 0.007 Å
• b: 17.58 ± 0.011 Å
• c: 10.318 ± 0.006 Å
• α: 90°
• β: 106.164 ± 0.012°
• γ: 90°
• Cell volume: 2039 ± 2 ų
• Cell temperature: 453 ± 2 K
• Ambient diffraction temperature: 453 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1805
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No