Information card for entry 1552202

Structure parameters

• Chemical name: [5,15-dimesityl-10,20-bis((trimethylsilyl)ethynyl)porphyrinato]zinc(II)
• Formula: C68 H88 N4 O5 Si2 Zn
• Calculated formula: C68 H88 N4 O5 Si2 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: 10.093 ± 0.0006 Å
• b: 12.9691 ± 0.0008 Å
• c: 13.722 ± 0.0008 Å
• α: 111.916 ± 0.003°
• β: 107.689 ± 0.003°
• γ: 94.609 ± 0.003°
• Cell volume: 1548.96 ± 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: 0.0999
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections: 0.2288
• Weighted residual factors for significantly intense reflections: 0.2113
• Weighted residual factors for all reflections included in the refinement: 0.2281
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No