Information card for entry 7244453

Structure parameters

• Common name: 5,5''-dimethylthio-2,2':5',2''-ter(3,4-ethylenedioxythiophene) radical cation hexafluoro-phosphate dichloromethane solvate
• Chemical name: 2MeS-3EDOT_PF6_CH2Cl2
• Formula: C20 H18 F6 O6 P S5
• Calculated formula: C20 H18 F6 O6 P 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: 13.4985 ± 0.0013 Å
• b: 29.366 ± 0.002 Å
• c: 7.0331 ± 0.0006 Å
• α: 90°
• β: 102.4 ± 0.009°
• γ: 90°
• Cell volume: 2722.9 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1105
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No