Information card for entry 1550425

Structure parameters

• Formula: C62 H46 Cl8 N8 O5
• Calculated formula: C62 H46 Cl8 N8 O5
• SMILES: O=C1NCc2c3c(c(CNC(=O)c4nc(C(=O)NCc5c6c(c(CNC(=O)c7nc1ccc7)c1c5cccc1)cccc6)ccc4)c1c2cccc1)cccc3.O=n1c2ccccc2nc2ccccc12.ClC(Cl)C(Cl)Cl.ClC(Cl)C(Cl)Cl
• Title of publication: Charge Transport Modulation in Pseudorotaxane 1D Stacks of Acene and Azaacene Derivatives
• Authors of publication: Gozálvez, Cristian; Zafra, José L.; Saeki, Akinori; Melle-Franco, Manuel; Casado Cordón, Juan; Mateo-Alonso, Aurelio
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 34.5017 ± 0.0004 Å
• b: 10.56728 ± 0.00012 Å
• c: 14.7887 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5391.8 ± 0.11 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No