Information card for entry 1552201

Structure parameters

• Chemical name: [5,15-bis(4-(tert-butyl)phenyl)-10,20-bis((4-(tert-butyl)phenyl)ethynyl)porphyrinato]zinc(II)
• Formula: C72 H76 N4 O2 Zn
• Calculated formula: C72 H76 N4 O2 Zn
• 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: 14.3919 ± 0.0007 Å
• b: 15.0704 ± 0.0007 Å
• c: 15.2655 ± 0.0008 Å
• α: 96.327 ± 0.002°
• β: 113.1 ± 0.002°
• γ: 102.726 ± 0.002°
• Cell volume: 2898.5 ± 0.3 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: 0.067
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1869
• Weighted residual factors for all reflections included in the refinement: 0.1997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No