Information card for entry 7042038

Structure parameters

• Chemical name: S,S-Bis(2-hydroxypropylthio)(ethylenedithio)tetrathiafulvalene.triodide. Semiconducting phase, Z=6
• Formula: C14 H18 I3 O2 S8
• Calculated formula: C14 H18 I3 O2 S8
• Title of publication: Enantiopure and racemic radical-cation salts of bis(2'-hydroxylpropylthio)(ethylenedithio)TTF with polyiodide anions.
• Authors of publication: Martin, Lee; Wallis, John D.; Guziak, Milena; Maksymiw, Peter; Konalian-Kempf, Florence; Christian, Anthony; Nakatsuji, Shin'ichi; Yamada, Jun'ichi; Akutsu, Hiroki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 13
• Pages of publication: 4225 - 4234
• a: 10.015 ± 0.003 Å
• b: 16.004 ± 0.004 Å
• c: 24.666 ± 0.006 Å
• α: 91.869 ± 0.006°
• β: 100.996 ± 0.007°
• γ: 95.386 ± 0.008°
• Cell volume: 3858.6 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1079
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.2064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No