Information card for entry 7042035

Structure parameters

• Chemical name: racemic S,S-Bis(2-hydroxypropylthio) (ethylenedithio)tetrathiafulvalene. triodide.
• Formula: C14 H18 I4 O2 S8
• Calculated formula: C14 H18 I4 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: 9.3381 ± 0.0003 Å
• b: 10.5549 ± 0.0003 Å
• c: 14.4495 ± 0.0005 Å
• α: 86.528 ± 0.003°
• β: 78.566 ± 0.003°
• γ: 74.437 ± 0.003°
• Cell volume: 1344.7 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No