Information card for entry 1550427

Structure parameters

• Formula: C134 H110 Cl24 N16 O17
• Calculated formula: C134 H110 Cl24 N16 O17
• 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: 10.653 ± 0.015 Å
• b: 12.928 ± 0.018 Å
• c: 51.06 ± 0.02 Å
• α: 92.18 ± 0.07°
• β: 90.93 ± 0.07°
• γ: 111.37 ± 0.13°
• Cell volume: 6540 ± 14 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 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: 0.1162
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.2036
• Weighted residual factors for all reflections included in the refinement: 0.219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No