Information card for entry 1571953

Structure parameters

• Formula: C26 H17 N O4 S2
• Calculated formula: C26 H17 N O4 S2
• 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: 11.7163 ± 0.0007 Å
• b: 21.0713 ± 0.0009 Å
• c: 10.6802 ± 0.0006 Å
• α: 90°
• β: 116.822 ± 0.008°
• γ: 90°
• Cell volume: 2353 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2043
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.2354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No