Information card for entry 1502196

Structure parameters

• Formula: C87 H107 F24 N6 O14.5 P4
• Calculated formula: C87 H104 F23.988 N6 O14.501 P3.998
• Title of publication: The first [2]pseudorotaxane and the first pseudocryptand-type poly[2]pseudorotaxane based on bis(meta-phenylene)-32-crown-10 and paraquat derivatives.
• Authors of publication: Niu, Zhenbin; Slebodnick, Carla; Bonrad, Klaus; Huang, Feihe; Gibson, Harry W.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 2872 - 2875
• a: 15.8655 ± 0.0006 Å
• b: 16.864 ± 0.0007 Å
• c: 19.0778 ± 0.0007 Å
• α: 69.1 ± 0.004°
• β: 79.47 ± 0.003°
• γ: 77.127 ± 0.004°
• Cell volume: 4618.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.088
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1882
• Weighted residual factors for all reflections included in the refinement: 0.2036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No