Information card for entry 1552204

Structure parameters

• Chemical name: [5,15-bis(4-(tert-butyl)phenyl)-10,20-bis((trimethylsilyl)ethynyl)-porphyrinato]zinc(II)
• Formula: C58 H68 N4 O2 Si2 Zn
• Calculated formula: C58 H68 N4 O2 Si2 Zn
• SMILES: c1cc2=C(c3ccc(cc3)C(C)(C)C)c3n4[Zn]56([n]7c(C(=c8n6c(=C(c1[n]25)C#C[Si](C)(C)C)cc8)c1ccc(cc1)C(C)(C)C)ccc7=C(c4cc3)C#C[Si](C)(C)C)([O]1CCCC1)[O]1CCCC1
• 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: 9.3697 ± 0.0007 Å
• b: 10.2821 ± 0.0008 Å
• c: 14.2974 ± 0.0011 Å
• α: 106.979 ± 0.003°
• β: 98.215 ± 0.003°
• γ: 92.569 ± 0.003°
• Cell volume: 1298.4 ± 0.17 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for all reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9668
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No