Information card for entry 1502587

Structure parameters

• Formula: C61 H64 F12 N4 O12 P2
• Calculated formula: C61 H64 F12 N4 O12 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1CCOCCOc2c3OCCOCCOCCOc4c(OCC1)cc(COC(=O)c1nc(C(=O)OCc(cc3)c2)ccc1)cc4.[n+]1(ccc(cc1)/C=C/c1cc[n+](cc1)Cc1ccccc1)Cc1ccccc1.N#CC
• Title of publication: [2]Pseudorotaxanes based on the recognition of cryptands to vinylogous viologens.
• Authors of publication: Yan, Xuzhou; Wei, Peifa; Zhang, Mingming; Chi, Xiaodong; Liu, Jiyong; Huang, Feihe
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 6370 - 6373
• a: 10.6512 ± 0.0004 Å
• b: 16.4297 ± 0.0006 Å
• c: 17.8203 ± 0.0007 Å
• α: 76.573 ± 0.003°
• β: 79.336 ± 0.003°
• γ: 85.849 ± 0.003°
• Cell volume: 2979.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0732
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No