Information card for entry 1550423

Structure parameters

• Formula: C60 H46 N8 O7
• Calculated formula: C60 H46 N8 O7
• SMILES: O=C1NCc2c3ccccc3c(c3ccccc23)CNC(=O)c2nc(ccc2)C(=O)NCc2c3ccccc3c(c3ccccc23)CNC(=O)c2nc1ccc2.O=n1c2ccc(OC)cc2nc2ccc(OC)cc12
• 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: 9.1177 ± 0.001 Å
• b: 10.6349 ± 0.0006 Å
• c: 13.6347 ± 0.0015 Å
• α: 84.797 ± 0.007°
• β: 86.884 ± 0.009°
• γ: 73.337 ± 0.007°
• Cell volume: 1260.8 ± 0.2 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1785
• Residual factor for significantly intense reflections: 0.1382
• Weighted residual factors for significantly intense reflections: 0.3522
• Weighted residual factors for all reflections included in the refinement: 0.3942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.378
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No