Information card for entry 7151668

Structure parameters

• Formula: C56 H60 F12 N2 O10 P2
• Calculated formula: C56 H60 F12 N2 O10 P2
• SMILES: c1(c2cc[n+](Cc3ccccc3)cc2)cc[n+](cc1)Cc1ccccc1.c1c2cc3cc1OCCOCCOCCOc1cc(cc(c1)COCC#CC#CCOC3)OCCOCCOCCO2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: One-pot synthesis of donor-acceptor [2]rotaxanes based on cryptand-paraquat recognition motif.
• Authors of publication: Xu, Zhikai; Jiang, Lasheng; Feng, Yahui; Zhang, Suhui; Liang, Jidong; Pan, Shaowu; Yang, Yu; Yang, Dengke; Cai, Yuepeng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 1237 - 1243
• a: 12.789 ± 0.003 Å
• b: 26.622 ± 0.006 Å
• c: 20.717 ± 0.004 Å
• α: 90°
• β: 127.862 ± 0.01°
• γ: 90°
• Cell volume: 5569 ± 2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2569
• Residual factor for significantly intense reflections: 0.0996
• Weighted residual factors for significantly intense reflections: 0.2747
• Weighted residual factors for all reflections included in the refinement: 0.3605
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No