Information card for entry 1512316

Structure parameters

• Formula: C77 H104 F12 N2 O20 P2
• Calculated formula: C77 H104 F12 N2 O20 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O(c1c2cc(OCCOC)c(c1)Cc1cc(OCCOC)c(cc1OCCOC)Cc1cc(OCCOC)c(cc1OCCOC)Cc1cc(OCCOC)c(cc1OCCOC)Cc1cc(OCCOC)c(cc1OCCOC)C2)CCOC.[n+]1(ccc(cc1)c1cc[n+](cc1)C)C
• Title of publication: Redox-Responsive Complexation between a Pillar[5]arene with Mono(ethylene oxide) Substituents and Paraquat
• Authors of publication: Chi, Xiaodong; Xue, Min; Yao, Yong; Huang, Feihe
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 18
• Pages of publication: 4722
• a: 12.7231 ± 0.0006 Å
• b: 18.9237 ± 0.0008 Å
• c: 19.2705 ± 0.0008 Å
• α: 66.042 ± 0.004°
• β: 71.703 ± 0.004°
• γ: 73.615 ± 0.004°
• Cell volume: 3961.2 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0565
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No