Information card for entry 7206643

Structure parameters

• Formula: C22 H8 O4 S4
• Calculated formula: C22 H8 O4 S4
• SMILES: C1(SC2=C(C(=O)c3ccccc3C2=O)S1)=C1SC2=C(C(=O)c3ccccc3C2=O)S1
• Title of publication: Electronic and structural characterisation of a tetrathiafulvalene compound as a potential candidate for ambipolar transport properties
• Authors of publication: Otón, Francisco; Pfattner, Raphael; Pavlica, Egon; Olivier, Yoann; Bratina, Gvido; Cornil, Jérôme; Puigdollers, Joaquim; Alcubilla, Ramón; Fontrodona, Xavier; Mas-Torrent, Marta; Veciana, Jaume; Rovira, Concepció
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 22
• Pages of publication: 6597
• a: 3.881 ± 0.004 Å
• b: 7.532 ± 0.008 Å
• c: 31.35 ± 0.03 Å
• α: 90°
• β: 90.59 ± 0.018°
• γ: 90°
• Cell volume: 916.4 ± 1.6 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2976
• Residual factor for significantly intense reflections: 0.2174
• Weighted residual factors for significantly intense reflections: 0.4178
• Weighted residual factors for all reflections included in the refinement: 0.4364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No