Information card for entry 2010404

Structure parameters

• Formula: C7 H6 O2 S5
• Calculated formula: C7 H6 O2 S5
• SMILES: S=C1SC2=C(S1)S[C@H]1[C@@H](S2)OCCO1
• Title of publication: 4a,6,7,8a-Tetrahydro[1,3]dithiolo[4',5':5,6][1,4]dithiino[2,3-<i>b</i>][1,4]dioxine-2-thione. A Precursor for the Preparation of New Donor Molecules and Derived Conducting Cation Radical Salts
• Authors of publication: Faulmann, C.; Cassoux, P.; Kotov, A.I.; Yagubskii, E.B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 1
• Pages of publication: 149 - 151
• a: 9.631 ± 0.002 Å
• b: 5.491 ± 0.001 Å
• c: 9.895 ± 0.001 Å
• α: 90°
• β: 92.04 ± 0.01°
• γ: 90°
• Cell volume: 522.95 ± 0.15 ų
• Cell temperature: 293 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 3.9
• Weighted residual factors for significantly intense reflections: 4.5
• Goodness-of-fit parameter for significantly intense reflections: 0.89
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No