Information card for entry 1571952

Structure parameters

• Formula: C28 H23 N O2 S2
• Calculated formula: C28 H23 N O2 S2
• SMILES: C(=O)(C)Sc1ccc(cc1)C#Cc1cc(cc(c1)C#Cc1ccc(cc1)SC(=O)C)N(C)C
• Title of publication: How substituents tune quantum interference in meta-OPE3 molecular junctions to control thermoelectric transport.
• Authors of publication: Yan, Shen; Luan, Yuxuan; Xu, Hailiang; Fan, Hao; Martin, León; Gupta, Arvind Kumar; Linke, Heiner; Meyhofer, Edgar; Reddy, Pramod; Pauly, Fabian; Wärnmark, Kenneth
• Journal of publication: Nanoscale
• Year of publication: 2024
• Journal volume: 16
• Journal issue: 29
• Pages of publication: 13905 - 13914
• a: 8.6676 ± 0.0008 Å
• b: 10.309 ± 0.0008 Å
• c: 15.1742 ± 0.0013 Å
• α: 75.237 ± 0.007°
• β: 82.715 ± 0.007°
• γ: 71.385 ± 0.008°
• Cell volume: 1241 ± 0.2 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1609
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No