Information card for entry 4025958

Structure parameters

• Formula: C14 H10 O4 S4
• Calculated formula: C14 H10 O4 S4
• SMILES: S1C(Sc2c1cccc2)=C1SC(=C(S1)C(=O)OC)C(=O)OC
• Title of publication: Benzodicarbomethoxytetrathiafulvalene Derivatives as Soluble Organic Semiconductors
• Authors of publication: Francisco Otón; Raphael Pfattner; Neil S. Oxtoby; Marta Mas-Torrent; Klaus Wurst; Xavier Fontrodona; Yoann Olivier; Jérôme Cornil; Jaume Veciana; Concepció Rovira
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 154 - 163
• a: 8.3891 ± 0.0004 Å
• b: 10.8253 ± 0.0003 Å
• c: 34.158 ± 0.001 Å
• α: 90°
• β: 95.085 ± 0.002°
• γ: 90°
• Cell volume: 3089.83 ± 0.19 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 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: 0.0923
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No