Information card for entry 7151669

Structure parameters

• Formula: C56 H68 F12 N2 O10 P2
• Calculated formula: C56 H68 F12 N2 O10 P2
• SMILES: O1c2cc3OCCOCCOCCOc4cc(OCCOCCOCC1)cc(COCCCCCCOCc(c2)c3)c4.[n+]1(ccc(c2cc[n+](Cc3ccccc3)cc2)cc1)Cc1ccccc1.[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: 13.672 ± 0.011 Å
• b: 14.541 ± 0.011 Å
• c: 16.402 ± 0.012 Å
• α: 112.152 ± 0.01°
• β: 92.063 ± 0.012°
• γ: 104.255 ± 0.012°
• Cell volume: 2897 ± 4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.3528
• Residual factor for significantly intense reflections: 0.1022
• Weighted residual factors for significantly intense reflections: 0.2318
• Weighted residual factors for all reflections included in the refinement: 0.3432
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No