Information card for entry 1502310

Structure parameters

• Formula: C67.56 H76.33 F12 N6.78 O14 P2
• Calculated formula: C67.556 H76.334 F12 N6.778 O14 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1c2cc(OCCOCCOCCOCCOc3cc(OCCOCCOCCOCC1)cc(c3)COC(=O)c1nc3c(cc1)cccc3)cc(c2)COC(=O)c1nc2c(cc1)cccc2.[n+]1(ccc(cc1)c1cc[n+](cc1)C)C.N#CC.N#CC.N#CC
• Title of publication: Pseudocryptand-type [2]pseudorotaxanes based on bis(meta-phenylene)-32-crown-10 derivatives and paraquats with remarkably improved association constants.
• Authors of publication: Niu, Zhenbin; Slebodnick, Carla; Schoonover, Daniel; Azurmendi, Hugo; Harich, Kim; Gibson, Harry W.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 15
• Pages of publication: 3992 - 3995
• a: 10.677 ± 0.0002 Å
• b: 31.7992 ± 0.0007 Å
• c: 21.0198 ± 0.0005 Å
• α: 90°
• β: 97.495 ± 0.002°
• γ: 90°
• Cell volume: 7075.7 ± 0.3 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: 0.0913
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1619
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No