Information card for entry 1552207

Structure parameters

• Chemical name: [S,S'-(((10,20-bis(4-(tert-butyl)phenyl)porphyrinato-5,15-diyl)bis(ethyne-2,1-diyl))bis(4,1-phenylene)) diethanethioate]zinc(II)
• Formula: C64 H56 N4 O3 S2 Zn
• Calculated formula: C64 H56 N4 O3 S2 Zn
• SMILES: [Zn]123([O]4CCCC4)n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(C(C)(C)C)cc1)cc2)C#Cc1ccc(SC(=O)C)cc1)cc3)c1ccc(cc1)C(C)(C)C)cc6)C#Cc1ccc(SC(=O)C)cc1
• 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: 10.5687 ± 0.0006 Å
• b: 17.5433 ± 0.0009 Å
• c: 14.2726 ± 0.0008 Å
• α: 90°
• β: 90.077 ± 0.003°
• γ: 90°
• Cell volume: 2646.3 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections: 0.117
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8466
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No