Information card for entry 1552205

Structure parameters

• Chemical name: 5,15-dimesityl-10,20-bis((trimethylsilyl)ethynyl)porphyrin
• Formula: C52 H58 N5 Si2
• Calculated formula: C52 H58 N5 Si2
• SMILES: [Si](C)(C#CC1=c2[nH]c(=C(c3c(cc(cc3C)C)C)c3nc(=C(c4[nH]c(C(=c5nc1cc5)c1c(cc(cc1C)C)C)cc4)C#C[Si](C)(C)C)cc3)cc2)(C)C.N1CCCC1
• 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: 11.2455 ± 0.0005 Å
• b: 14.4419 ± 0.0006 Å
• c: 14.439 ± 0.0006 Å
• α: 90°
• β: 99.887 ± 0.003°
• γ: 90°
• Cell volume: 2310.16 ± 0.17 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections: 0.1446
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9484
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No