Information card for entry 4033324

Structure parameters

• Formula: C49 H65 F6 N2 O15 P S
• Calculated formula: C49 H65 F6 N2 O15 P S
• SMILES: OCc1cc2OCCOCCOCCOCCOc3cc(OCCOCCOCCOCCOc(c2)c1)cc(c3)CO.c1(c2cc[n+](cc2)C)cc[n+](cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Pseudocryptand Hosts for Paraquats and Diquats.
• Authors of publication: Jones, Jason W.; Price, Jr, Terry L; Huang, Feihe; Zakharov, Lev; Rheingold, Arnold L.; Slebodnick, Carla; Gibson, Harry W.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 2
• Pages of publication: 823 - 834
• a: 10.7404 ± 0.0005 Å
• b: 18.6914 ± 0.001 Å
• c: 26.8438 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5389 ± 0.5 ų
• Cell temperature: 218 ± 2 K
• Ambient diffraction temperature: 218.15 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1818
• Residual factor for significantly intense reflections: 0.1379
• Weighted residual factors for significantly intense reflections: 0.274
• Weighted residual factors for all reflections included in the refinement: 0.2986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No