Information card for entry 1502588

Structure parameters

• Formula: C54 H67 F12 N3 O15 P2
• Calculated formula: C54 H67 F12 N3 O15 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C1OCc2cc3OCCOCCOCCOCCOc4cc(COC(=O)c5nc1ccc5)cc(OCCOCCOCCOCCOc(c3)c2)c4.O=C(C)C.[n+]1(C)ccc(cc1)/C=C/c1cc[n+](cc1)C
• 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: 10.17908 ± 0.00016 Å
• b: 15.1636 ± 0.0002 Å
• c: 38.4029 ± 0.0007 Å
• α: 90°
• β: 89.9136 ± 0.0015°
• γ: 90°
• Cell volume: 5927.54 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0951
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.2282
• Weighted residual factors for all reflections included in the refinement: 0.2424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No