Information card for entry 1569452

Structure parameters

• Formula: C163 H201 N13 O18 Zn
• Calculated formula: C163 H201 N13 O18 Zn
• Title of publication: A translationally active ligand based on a [2]rotaxane molecular shuttle with a 2,2'-bipyridyl core.
• Authors of publication: Dhara, Ayan; Dmitrienko, Anton; Hussein, Rahaf N.; Sotomayor, Ariel; Wilson, Benjamin H.; Loeb, Stephen J.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 26
• Pages of publication: 7215 - 7220
• a: 19.9646 ± 0.0012 Å
• b: 21.9566 ± 0.0014 Å
• c: 22.5133 ± 0.0015 Å
• α: 69.998 ± 0.002°
• β: 78.914 ± 0.002°
• γ: 81.231 ± 0.002°
• Cell volume: 9060.2 ± 1 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 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: 0.1795
• Residual factor for significantly intense reflections: 0.1115
• Weighted residual factors for significantly intense reflections: 0.3123
• Weighted residual factors for all reflections included in the refinement: 0.3687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No