Information card for entry 7220170

Structure parameters

• Formula: C67 H76 F12 N5 O14 P2
• Calculated formula: C67 H76 F12 N5 O14 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1CCOc2cc3c(OCCOCCOCCOCCOc4c(COC(=O)c5nc(C(=O)OC3)ccc5)cc(OCCOCCOCC1)cc4)cc2.[n+]1(ccc(CCc2cc[n+](Cc3ccccc3)cc2)cc1)Cc1ccccc1.N#CC.N#CC
• Title of publication: [n]Pseudorotaxanes constructed by a bis(p-phenylene)-34-crown-10-based cryptand: different binding behaviors induced by minor structural changes of guests
• Authors of publication: Wang, Haoze; Wei, Peifa; Yan, Xuzhou
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 16.473 ± 0.0006 Å
• b: 21.0698 ± 0.0006 Å
• c: 22.2668 ± 0.0007 Å
• α: 101.201 ± 0.003°
• β: 99.999 ± 0.003°
• γ: 108.199 ± 0.003°
• Cell volume: 6970.6 ± 0.4 ų
• Cell temperature: 170.1 K
• Ambient diffraction temperature: 170.1 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: 0.139
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.2476
• Weighted residual factors for all reflections included in the refinement: 0.2979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No