Information card for entry 4033325

Structure parameters

• Formula: C46 H58 F6 N2 O17
• Calculated formula: C46 H58 F6 N2 O17
• SMILES: O1c2cc(OCCOCCOCCOCCOc3cc(OCCOCCOCCOCC1)cc(c3)CO)cc(c2)CO.[n+]12ccccc1c1[n+](cccc1)CC2.FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)[O-].O
• 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: 11.2302 ± 0.0013 Å
• b: 9.7297 ± 0.0011 Å
• c: 21.768 ± 0.002 Å
• α: 90°
• β: 97.322 ± 0.009°
• γ: 90°
• Cell volume: 2359.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No