Information card for entry 1502197

Structure parameters

• Formula: C71 H82 F12 N4 O13 P2
• Calculated formula: C71 H82 F12 N4 O13 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1c2cc(OCCOCCOCCOCCOc3cc(OCCOCCOCCOCC1)cc(c3)Cn1c3ccccc3c3ccccc13)cc(c2)Cn1c2ccccc2c2ccccc12.OCC[n+]1ccc(cc1)c1cc[n+](cc1)CCO.O=C(C)C
• 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: 11.2453 ± 0.0003 Å
• b: 20.5407 ± 0.0005 Å
• c: 32.2584 ± 0.001 Å
• α: 90°
• β: 99.838 ± 0.003°
• γ: 90°
• Cell volume: 7341.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1045
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.1912
• Weighted residual factors for all reflections included in the refinement: 0.208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No