Information card for entry 7151670

Structure parameters

• Formula: C72 H94 F12 N2 O11 P2
• Calculated formula: C72 H94 F12 N2 O11 P2
• SMILES: [n+]1(Cc2cc(cc(C(C)(C)C)c2)C(C)(C)C)ccc(cc1)c1cc[n+](cc1)Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C.O1c2cc3OCCOCCOCCOc4cc(cc(OCCOCCOCC1)c4)COCC#CC#CCOCc(c2)c3.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O
• 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: 13.677 ± 0.003 Å
• b: 17.347 ± 0.004 Å
• c: 34.994 ± 0.007 Å
• α: 90°
• β: 106.807 ± 0.007°
• γ: 90°
• Cell volume: 7948 ± 3 ų
• Cell temperature: 298 ± 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: 0.2465
• Residual factor for significantly intense reflections: 0.1151
• Weighted residual factors for significantly intense reflections: 0.3135
• Weighted residual factors for all reflections included in the refinement: 0.4038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No