Information card for entry 1552208

Structure parameters

• Chemical name: 5,10,15,20-tetrakis-(4-(tert-butyl)phenyl) porphyrin
• Formula: C60 H62 N4
• Calculated formula: C60 H62 N4
• SMILES: c12=C(c3[nH]c(C(=c4ccc(n4)C(=c4[nH]c(=C(c(n1)cc2)c1ccc(cc1)C(C)(C)C)cc4)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)cc3)c1ccc(cc1)C(C)(C)C
• 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: 13.6207 ± 0.0003 Å
• b: 16.2758 ± 0.0003 Å
• c: 15.1875 ± 0.0003 Å
• α: 90°
• β: 133.42 ± 0.001°
• γ: 90°
• Cell volume: 2445.48 ± 0.09 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for all reflections: 0.1115
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9103
• Diffraction radiation wavelength: 1.34143 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No