Information card for entry 7156167

Structure parameters

• Formula: C16 H14 O2 S8
• Calculated formula: C16 H14 O2 S8
• Title of publication: An aryl-fused redox-active tetrathiafulvalene with enhanced mixed-valence and radical-cation dimer stabilities.
• Authors of publication: Schröder, Hendrik V; Witte, Felix; Gaedke, Marius; Sobottka, Sebastian; Suntrup, Lisa; Hupatz, Henrik; Valkonen, Arto; Paulus, Beate; Rissanen, Kari; Sarkar, Biprajit; Schalley, Christoph A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 15
• Pages of publication: 2741 - 2747
• a: 31.739 ± 0.003 Å
• b: 4.5314 ± 0.0004 Å
• c: 14.5044 ± 0.0012 Å
• α: 90°
• β: 101.228 ± 0.005°
• γ: 90°
• Cell volume: 2046.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No