Information card for entry 1503416

Structure parameters

• Chemical name: Dibenzo-24-crown-8-Based Cryptand/Paraquat [2]Catenane
• Formula: C77 H81 F24 N9 O12 P4
• Calculated formula: C77 H81 F24 N9 O12 P4
• SMILES: c12cc[n+](cc2)Cc2ccc(cc2)C[n+]2ccc(cc2)c2cc[n+](Cc3ccc(C[n+]4ccc1cc4)cc3)cc2.C1(=O)c2cccc(C(=O)OCc3cc4c(cc3)OCCOCCOCCOc3c(cc(cc3)CO1)OCCOCCOCCO4)n2.CC#N.CC#N.CC#N.CC#N.[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-]
• Title of publication: Selectivity algorithm for the formation of two cryptand/paraquat catenanes.
• Authors of publication: Liu, Ming; Li, Shijun; Hu, Menglong; Wang, Feng; Huang, Feihe
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 760 - 763
• a: 13.474 ± 0.003 Å
• b: 13.507 ± 0.003 Å
• c: 14.013 ± 0.003 Å
• α: 103.97 ± 0.03°
• β: 99.34 ± 0.03°
• γ: 118.61 ± 0.03°
• Cell volume: 2053.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.109
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No