Information card for entry 2209012

Structure parameters

• Chemical name: 4,5;4',5'-bis(dioxane-1,4-diyl-2,3-dithio)tetrathiafulvalene
• Formula: C14 H12 O4 S8
• Calculated formula: C14 H12 O4 S8
• SMILES: C1(SC2=C(S1)S[C@@H]1[C@@H](OCCO1)S2)=C1SC2=C(S1)S[C@@H]1[C@@H](OCCO1)S2
• Title of publication: The π-donor 4,5;4',5'-bis(dioxane-1,4-diyl-2,3-dithio)tetrathiafulvalene
• Authors of publication: Isabelle Malfant; Laure Vendier; Oleg A. D'Yachenko; Alexander I. Kotov
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1948 - o1950
• a: 6.3867 ± 0.0007 Å
• b: 11.0716 ± 0.0013 Å
• c: 14.1462 ± 0.0016 Å
• α: 106.009 ± 0.011°
• β: 90.107 ± 0.012°
• γ: 103.453 ± 0.012°
• Cell volume: 932.8 ± 0.2 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No