Information card for entry 1512317

Structure parameters

• Formula: C65 H90 O20
• Calculated formula: C65 H90 O20
• SMILES: COCCOc1cc2Cc3cc(OCCOC)c(cc3OCCOC)Cc3cc(OCCOC)c(cc3OCCOC)Cc3c(cc(Cc4c(cc(Cc1cc2OCCOC)c(OCCOC)c4)OCCOC)c(OCCOC)c3)OCCOC
• 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: 14.1091 ± 0.0004 Å
• b: 15.1076 ± 0.0005 Å
• c: 17.2194 ± 0.0005 Å
• α: 97.099 ± 0.003°
• β: 92.419 ± 0.002°
• γ: 95.634 ± 0.002°
• Cell volume: 3619.17 ± 0.19 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1111
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.273
• Weighted residual factors for all reflections included in the refinement: 0.3029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No