Information card for entry 7107688

Structure parameters

• Formula: C98 H124 F12 N4 O34 P2
• Calculated formula: C98 H124 F12 N4 O34 P2
• Title of publication: Pseudorotaxanes from self-assembly of two crown ether-based cryptands and a 1,2-bis(pyridinium) ethane derivative
• Authors of publication: Xuzhou Yan; Peifa Wei; Binyuan Xia; Feihe Huang; Qizhong Zhou
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 4968
• a: 14.0344 ± 0.0003 Å
• b: 18.4366 ± 0.0004 Å
• c: 22.964 ± 0.0005 Å
• α: 99.5446 ± 0.0017°
• β: 104.448 ± 0.0018°
• γ: 108.533 ± 0.0019°
• Cell volume: 5257.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1157
• Residual factor for significantly intense reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.2486
• Weighted residual factors for all reflections included in the refinement: 0.274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No