Information card for entry 1569451

Structure parameters

• Formula: C80 H96 N6 O8
• Calculated formula: C80 H96 N6 O8
• 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: 14.9954 ± 0.0006 Å
• b: 16.1533 ± 0.0007 Å
• c: 20.1627 ± 0.0009 Å
• α: 86.179 ± 0.002°
• β: 74.935 ± 0.002°
• γ: 80.127 ± 0.002°
• Cell volume: 4645 ± 0.3 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1232
• Residual factor for significantly intense reflections: 0.1078
• Weighted residual factors for significantly intense reflections: 0.2715
• Weighted residual factors for all reflections included in the refinement: 0.2815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No