Information card for entry 7244452

Structure parameters

• Common name: 2MeS-3EDOT
• Chemical name: 5,5''-dimethylthio-2,2':5',2''-ter(3,4-ethylenedioxythiophene)
• Formula: C20 H18 O6 S5
• Calculated formula: C20 H18 O6 S5
• Title of publication: Conjugation Length Effect on the Conducting Behavior of Single-crystalline Oligo(3,4-ethylenedioxythiophene) (nEDOT) Radical Cation Salts
• Authors of publication: Kameyama, Ryohei; Fujino, Tomoko; Dekura, Shun; Mori, Hatsumi
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2022
• a: 8.1299 ± 0.0009 Å
• b: 16.3935 ± 0.0015 Å
• c: 16.5034 ± 0.0013 Å
• α: 90°
• β: 95.897 ± 0.009°
• γ: 90°
• Cell volume: 2187.9 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1103
• Residual factor for significantly intense reflections: 0.0887
• Weighted residual factors for significantly intense reflections: 0.246
• Weighted residual factors for all reflections included in the refinement: 0.2723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No