Information card for entry 1502410

Structure parameters

• Formula: C88 H97.72 F24 N11 O14.37 P4
• Calculated formula: C88 H97 F24 N11 O14.363 P4
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1c2cc(OCCOCCOCCOCCOc3cc(OCCOCCOCCOCC1)cc(c3)COC(=O)c1ncccc1)cc(c2)COC(=O)c1ncccc1.O.[n+]12ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(C2)cc1.N#CC.N#CC.N#CC.N#CC.N#CC
• Title of publication: Pseudocryptand-type [3]pseudorotaxane and "hook-ring" polypseudo[2]catenane based on a bis(m-phenylene)-32-crown-10 derivative and bisparaquat derivatives.
• Authors of publication: Niu, Zhenbin; Slebodnick, Carla; Gibson, Harry W.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 17
• Pages of publication: 4616 - 4619
• a: 13.4807 ± 0.0006 Å
• b: 13.8068 ± 0.0005 Å
• c: 26.5793 ± 0.001 Å
• α: 92.123 ± 0.003°
• β: 99.809 ± 0.004°
• γ: 98.463 ± 0.003°
• Cell volume: 4811.9 ± 0.3 ų
• Cell temperature: 99.9 K
• Ambient diffraction temperature: 99.9 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: 0.1571
• Residual factor for significantly intense reflections: 0.1054
• Weighted residual factors for significantly intense reflections: 0.2556
• Weighted residual factors for all reflections included in the refinement: 0.2857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No