Information card for entry 1552203

Structure parameters

• Chemical name: 5,15-bis(4-(tert-butyl)phenyl)-10,20-bis((trimethylsilyl)ethynyl)-porphyrin
• Formula: C50 H54 N4 Si2
• Calculated formula: C50 H54 N4 Si2
• SMILES: [Si](C#CC1=c2[nH]c(=C(c3nc(=C(c4[nH]c(C(=c5nc1cc5)c1ccc(cc1)C(C)(C)C)cc4)C#C[Si](C)(C)C)cc3)c1ccc(C(C)(C)C)cc1)cc2)(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: 10.1051 ± 0.0006 Å
• b: 15.0628 ± 0.0008 Å
• c: 15.657 ± 0.0009 Å
• α: 71.6998 ± 0.0019°
• β: 78.9052 ± 0.0019°
• γ: 77.5688 ± 0.0019°
• Cell volume: 2189.5 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections: 0.1127
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9088
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No