Information card for entry 7042036

Structure parameters

• Chemical name: S,S-Bis(2-hydroxypropylthio)(ethylenedithio) tetrathiafulvalene.triodide. Insulating phase
• 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: 9.7612 ± 0.001 Å
• b: 10.9021 ± 0.0019 Å
• c: 13.4544 ± 0.0015 Å
• α: 80.71 ± 0.014°
• β: 69.632 ± 0.011°
• γ: 75.476 ± 0.013°
• Cell volume: 1295 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0932
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No