Information card for entry 1504035

Structure parameters

• Formula: C70 H79 F24 N4 O12 P4
• Calculated formula: C70 H79 F24 N4 O12 P4
• SMILES: [n+]12ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(c3cc[n+](cc3)Cc3ccc(cc3)C2)cc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].c12cc3cc(c1)OCCOCCOCCOCCOc1cc(cc(c1)COCC=CCOC2)OCCOCCOCCOCCO3
• Title of publication: Taco complex templated syntheses of a cryptand/paraquat [2]rotaxane and a [2]catenane by olefin metathesis.
• Authors of publication: Li, Shijun; Liu, Ming; Zheng, Bo; Zhu, Kelong; Wang, Feng; Li, Ning; Zhao, Xiao-Li; Huang, Feihe
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 3350 - 3353
• a: 13.3566 ± 0.0007 Å
• b: 13.8761 ± 0.0007 Å
• c: 26.4176 ± 0.0013 Å
• α: 77.624 ± 0.002°
• β: 84.73 ± 0.002°
• γ: 78.959 ± 0.002°
• Cell volume: 4687.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1395
• Residual factor for significantly intense reflections: 0.103
• Weighted residual factors for significantly intense reflections: 0.2814
• Weighted residual factors for all reflections included in the refinement: 0.3084
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No