Information card for entry 1550426

Structure parameters

• Formula: C66 H50 Cl16 N8 O6
• Calculated formula: C66 H50 Cl16 N8 O6
• 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: 10.5616 ± 0.0003 Å
• b: 23.6815 ± 0.0007 Å
• c: 27.6022 ± 0.0005 Å
• α: 94.092 ± 0.002°
• β: 92.874 ± 0.0019°
• γ: 92.603 ± 0.002°
• Cell volume: 6869.1 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1369
• Residual factor for significantly intense reflections: 0.1021
• Weighted residual factors for significantly intense reflections: 0.2662
• Weighted residual factors for all reflections included in the refinement: 0.3016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No