Information card for entry 1552206

Structure parameters

• Chemical name: S,S'-(((10,20-bis(3,5-di-tert-butylphenyl)porphyrin-5,15-diyl)bis(ethyne-2,1-diyl))bis(4,1-phenylene))diethanethioate
• Formula: C68 H66 N4 O2 S2
• Calculated formula: C68 H66 N4 O2 S2
• Title of publication: Unravelling the conductance path through single-porphyrin junctions
• Authors of publication: El Abbassi, Maria; Zwick, Patrick; Rates, Alfredo; Stefani, Davide; Prescimone, Alessandro; Mayor, Marcel; van der Zant, Herre S. J.; Dulić, Diana
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 10.2458 ± 0.0005 Å
• b: 16.2032 ± 0.0007 Å
• c: 19.8087 ± 0.0009 Å
• α: 72.034 ± 0.003°
• β: 79.82 ± 0.004°
• γ: 73.234 ± 0.004°
• Cell volume: 2981.3 ± 0.2 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.1631
• Residual factor for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections: 0.3578
• Weighted residual factors for significantly intense reflections: 0.2747
• Weighted residual factors for all reflections included in the refinement: 0.3506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1616
• Diffraction radiation wavelength: 1.34143 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No