Information card for entry 4023069

Structure parameters

• Formula: C52 H65 F12 N3 O14 P2
• Calculated formula: C49 H59 F12 N3 O14 P2
• SMILES: O1c2c3OCCOCCOCCOc4c(OCCOCCOCC1)ccc(c4)COC(=O)c1nc(C(=O)OCc(c3)cc2)ccc1.OCC[n+]1ccc(c2cc[n+](C)cc2)cc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C(C)C
• Title of publication: Paraquat Substituent Effect on Complexation with a Dibenzo-24-crown-8-Based Cryptand
• Authors of publication: Jinqiang Zhang; Feihe Huang; Ning Li; Hong Wang; Harry W. Gibson; Peter Gantzel; Arnold L. Rheingold
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 8935 - 8938
• a: 11.6015 ± 0.0018 Å
• b: 13.783 ± 0.002 Å
• c: 19.737 ± 0.003 Å
• α: 98.258 ± 0.002°
• β: 104.045 ± 0.002°
• γ: 105.721 ± 0.002°
• Cell volume: 2872.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0946
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.2125
• Weighted residual factors for all reflections included in the refinement: 0.226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No