Information card for entry 7128689

Structure parameters

• Formula: C120.67 H95.33 Cl13.83 N4
• Calculated formula: C120.667 H95.3332 Cl13.8332 N4
• Title of publication: Dynamics of a [2]rotaxane wheel in a crystalline molecular solid.
• Authors of publication: Baggi, Giorgio; Wilson, Benjamin H.; Dhara, Ayan; O'Keefe, Christopher A; Schurko, Robert W.; Loeb, Stephen J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 66
• Pages of publication: 8210 - 8213
• a: 12.2864 ± 0.0007 Å
• b: 12.6134 ± 0.0007 Å
• c: 17.4682 ± 0.001 Å
• α: 76.476 ± 0.003°
• β: 89.608 ± 0.004°
• γ: 89.864 ± 0.003°
• Cell volume: 2632 ± 0.3 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.1573
• Residual factor for significantly intense reflections: 0.1323
• Weighted residual factors for significantly intense reflections: 0.3131
• Weighted residual factors for all reflections included in the refinement: 0.3326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No