Information card for entry 7042039

Structure parameters

• Chemical name: (S,S-Bis(2-hydroxypropylthio)(ethylenedithio) tetrathiafulvalene)2.octa-iodide. Insulating phase
• Formula: C28 H36 I8 O4 S16
• Calculated formula: C28 H36 I8 O4 S16
• SMILES: II.I[I-]I.I[I-]I.S1CCSC2=C1SC(S2)=C1SC(=C(S1)SC[C@@H](O)C)SC[C@@H](O)C.S1CCSC2=C1SC(S2)=C1SC(=C(S1)SC[C@@H](O)C)SC[C@@H](O)C
• 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: 9.591 ± 0.004 Å
• b: 11.061 ± 0.005 Å
• c: 14.298 ± 0.006 Å
• α: 101.685 ± 0.004°
• β: 104.936 ± 0.006°
• γ: 101.288 ± 0.007°
• Cell volume: 1385 ± 1 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: 0.0959
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.2094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No