Information card for entry 4025957

Structure parameters

• Formula: C19 H15 N O6 S4
• Calculated formula: C19 H15 N O6 S4
• SMILES: S1C(=C(SC1=C1Sc2c(S1)cc1c(c2)C(=O)N(C1=O)CCC)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: 8.796 ± 0.004 Å
• b: 9.291 ± 0.004 Å
• c: 13.986 ± 0.007 Å
• α: 74.506 ± 0.008°
• β: 89.266 ± 0.008°
• γ: 69.251 ± 0.008°
• Cell volume: 1025.8 ± 0.8 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0898
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No