Information card for entry 4127031

Structure parameters

• Formula: C34 H22 O2 S2
• Calculated formula: C34 H22 O2 S2
• SMILES: c1c2c3c(ccc2ccc1SC(=O)C)ccc1ccc2ccc4ccc5ccc(cc5c4c2c31)SC(=O)C
• Title of publication: Large converse piezoelectric effect measured on a single molecule on a metallic surface.
• Authors of publication: Stetsovych, Oleksandr; Mutombo, Pingo; Švec, Martin; Šámal, Michal; Nejedly, Jindrich; Cisarova, Ivana; Vazquez, Hector; Moro-Lagares, Maria; Berger, Jan; Vacek, Jaroslav; Stará, Irena G; Stary, Ivo; Jelinek, Pavel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 14.3809 ± 0.0007 Å
• b: 9.9419 ± 0.0004 Å
• c: 18.1561 ± 0.0007 Å
• α: 90°
• β: 99.657 ± 0.002°
• γ: 90°
• Cell volume: 2559.06 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No