Information card for entry 1520298

Structure parameters

• Common name: Pseudorotaxane propionate
• Formula: C52 H86 N4 O32 S2
• Calculated formula: C52 H86 N4 O32 S2
• Title of publication: Electrostatic Kinetic Barriers in the Threading/Dethreading Motion of a Rotaxane-like Complex.
• Authors of publication: Carrasco-Ruiz, Anayeli; Tiburcio, Jorge
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 8
• Pages of publication: 1858 - 1861
• a: 11.8381 ± 0.0003 Å
• b: 23.4128 ± 0.0006 Å
• c: 11.8991 ± 0.0004 Å
• α: 90°
• β: 107.339 ± 0.001°
• γ: 90°
• Cell volume: 3148.12 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2381
• Residual factor for significantly intense reflections: 0.1216
• Weighted residual factors for significantly intense reflections: 0.3136
• Weighted residual factors for all reflections included in the refinement: 0.3745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No