Information card for entry 1549727

Structure parameters

• Formula: C21 H20 O2 S2
• Calculated formula: C21 H20 O2 S2
• SMILES: S(c1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(SC)cc2)cc1)C
• Title of publication: Electric-field induced bistability in single-molecule conductance measurements for boron coordinated curcuminoid compounds.
• Authors of publication: Olavarría-Contreras, Ignacio José; Etcheverry-Berríos, Alvaro; Qian, Wenjie; Gutiérrez-Cerón, Cristian; Campos-Olguín, Aldo; Sañudo, E Carolina; Dulić, Diana; Ruiz, Eliseo; Aliaga-Alcalde, Núria; Soler, Monica; van der Zant, Herre S. J.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 34
• Pages of publication: 6988 - 6996
• a: 13.7982 ± 0.0005 Å
• b: 5.5253 ± 0.0002 Å
• c: 24.9052 ± 0.0008 Å
• α: 90°
• β: 103.39 ± 0.002°
• γ: 90°
• Cell volume: 1847.14 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0654
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No