Information card for entry 1503417

Structure parameters

• Chemical name: Bis(m-phenylene)-26-crown-8-Based Cryptand/Paraquat [2]Catenane
• Formula: C83 H90 F24 N12 O13 P4
• Calculated formula: C83 H90 F24 N12 O13 P4
• SMILES: [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-].c12cccc(C(=O)OCc3cc4cc(c3)OCCOCCOCCOc3cc(COC1=O)cc(c3)OCCOCCOCCO4)n2.c1cc2cc[n+]1Cc1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](Cc3ccc(C[n+]4ccc2cc4)cc3)cc1.CC#N.CC#N.CC#N.CC#N.C(#N)C.C(#N)C.CC#N.O
• 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: 26.682 ± 0.005 Å
• b: 16.661 ± 0.003 Å
• c: 21.761 ± 0.004 Å
• α: 90°
• β: 106.66 ± 0.03°
• γ: 90°
• Cell volume: 9268 ± 3 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: 0.1329
• Residual factor for significantly intense reflections: 0.0989
• Weighted residual factors for significantly intense reflections: 0.2633
• Weighted residual factors for all reflections included in the refinement: 0.2988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No