Information card for entry 1544656

Structure parameters

• Common name: [3]rotaxane of cyclo[6]aramides and paraquat derivatives
• Chemical name: rotaxane-cyclo[6]aramides/paraquat
• Formula: C216 H292 F12 N20 O36 P2
• Calculated formula: C216 H292 F12 N20 O36 P2
• Title of publication: Macrocyclic shape-persistency of cyclo[6]aramide results in enhanced multipoint recognition for the highly efficient template-directed synthesis of rotaxanes.
• Authors of publication: Li, Xiaowei; Yuan, Xiangyang; Deng, Pengchi; Chen, Lixi; Ren, Yi; Wang, Chengyuan; Wu, Lixin; Feng, Wen; Gong, Bing; Yuan, Lihua
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 2091 - 2100
• a: 22.928 ± 0.002 Å
• b: 25.6042 ± 0.0012 Å
• c: 23.2131 ± 0.0015 Å
• α: 90°
• β: 111.03 ± 0.009°
• γ: 90°
• Cell volume: 12719.6 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1758
• Residual factor for significantly intense reflections: 0.1198
• Weighted residual factors for significantly intense reflections: 0.3108
• Weighted residual factors for all reflections included in the refinement: 0.3386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No