Information card for entry 1515497

Structure parameters

• Formula: C34 H28 S4
• Calculated formula: C34 H28 S4
• SMILES: S1C(SC(=C1c1ccc(cc1)C)c1ccc(cc1)C)=C1SC(=C(S1)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Straightforward access to aryl-substituted tetrathiafulvalenes by palladium-catalysed direct C‒H arylation and their photophysical and electrochemical properties
• Authors of publication: Mitamura, Yukihiro; Yorimitsu, Hideki; Oshima, Koichiro; Osuka, Atsuhiro
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 2017
• a: 9.217 ± 0.005 Å
• b: 11.524 ± 0.004 Å
• c: 15.597 ± 0.006 Å
• α: 100.75 ± 0.014°
• β: 105.128 ± 0.017°
• γ: 110.659 ± 0.017°
• Cell volume: 1423.5 ± 1.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No