Information card for entry 1552763

Structure parameters

• Formula: C33 H28 O4 S4
• Calculated formula: C33 H28 O4 S4
• SMILES: c1(ccc(cc1)SC(=O)C)C(c1ccc(cc1)SC(=O)C)(c1ccc(cc1)SC(=O)C)c1ccc(cc1)SC(=O)C
• Title of publication: Tuning the contact conductance of anchoring groups in single molecule junctions by molecular design.
• Authors of publication: Šebera, Jakub; Lindner, Marcin; Gasior, Jindřich; Mészáros, Gábor; Fuhr, Olaf; Mayor, Marcel; Valášek, Michal; Kolivoška, Viliam; Hromadová, Magdaléna
• Journal of publication: Nanoscale
• Year of publication: 2019
• Journal volume: 11
• Journal issue: 27
• Pages of publication: 12959 - 12964
• a: 20.2681 ± 0.0016 Å
• b: 20.2681 ± 0.0016 Å
• c: 7.1102 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2920.8 ± 0.5 ų
• Cell temperature: 180.15 K
• Ambient diffraction temperature: 180.15 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No