Information card for entry 1502309

Structure parameters

• Formula: C60 H66 F12 N6 O14 P2
• Calculated formula: C60 H66 F12 N6 O14 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1c2cc(OCCOCCOCCOCCOc3cc(OCCOCCOCCOCC1)cc(c3)COC(=O)c1nc3ncccc3cc1)cc(c2)COC(=O)c1nc2ncccc2cc1.[n+]1(ccc(cc1)c1cc[n+](cc1)C)C
• 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: 10.4472 ± 0.0003 Å
• b: 31.1654 ± 0.0017 Å
• c: 21.6799 ± 0.0009 Å
• α: 90°
• β: 98.224 ± 0.004°
• γ: 90°
• Cell volume: 6986.2 ± 0.5 ų
• Cell temperature: 100.1 K
• Ambient diffraction temperature: 100.1 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: 0.1292
• Residual factor for significantly intense reflections: 0.0938
• Weighted residual factors for significantly intense reflections: 0.2604
• Weighted residual factors for all reflections included in the refinement: 0.2844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No