Information card for entry 4033323

Structure parameters

• Formula: C60 H74 F12 N4 O16 P2
• Calculated formula: C60 H74 F12 N4 O16 P2
• SMILES: O1c2c(OCCOCCOCCOCCOc3c(OCCOCCOCCOCC1)ccc(c3)COC(=O)c1cnccc1)cc(cc2)COC(=O)c1cnccc1.[n+]12ccccc1c1[n+](cccc1)CC2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C(C)C.O=C(C)C
• 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: 13.4306 ± 0.0004 Å
• b: 15.139 ± 0.0005 Å
• c: 17.0352 ± 0.0004 Å
• α: 100.24 ± 0.002°
• β: 110.402 ± 0.003°
• γ: 92.464 ± 0.003°
• Cell volume: 3173.95 ± 0.18 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.1377
• Residual factor for significantly intense reflections: 0.1165
• Weighted residual factors for significantly intense reflections: 0.3404
• Weighted residual factors for all reflections included in the refinement: 0.3822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.48
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No