Information card for entry 1508881

Structure parameters

• Formula: C68 H82 F12 N4 O20 P2
• Calculated formula: C68 H82 F12 N4 O20 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O(C)c1c(OC)c(OC)cc(c1)C(=O)OCc1cc2OCCOCCOCCOCCOc3cc(OCCOCCOCCOCCOc(c2)c1)cc(c3)COC(=O)c1cc(OC)c(OC)c(OC)c1.[n+]12cccc3ccc4ccc[n+](c4c13)CC2.N#CC.N#CC
• Title of publication: Chemically-Responsive Complexation of A Diquaternary Salt with Bis(m-phenylene)-32-Crown-10 Derivatives and Host Substituent Effect on Complexation Geometry.
• Authors of publication: Yan, Xuzhou; Li, Zhengtao; Wei, Peifa; Huang, Feihe
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 534 - 537
• a: 17.9964 ± 0.001 Å
• b: 13.7356 ± 0.0006 Å
• c: 32.6891 ± 0.0015 Å
• α: 90°
• β: 102.548 ± 0.005°
• γ: 90°
• Cell volume: 7887.5 ± 0.7 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.2294
• Weighted residual factors for all reflections included in the refinement: 0.2672
• 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