Information card for entry 1550424

Structure parameters

• Formula: C62 H50 Cl8 N8 O6
• Calculated formula: C62 H50 Cl8 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: 9.5459 ± 0.0006 Å
• b: 10.8943 ± 0.0007 Å
• c: 14.704 ± 0.001 Å
• α: 77.534 ± 0.006°
• β: 84.269 ± 0.005°
• γ: 68.203 ± 0.006°
• Cell volume: 1386.03 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0617
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No