Information card for entry 4120912

Structure parameters

• Formula: C88 H88 F12 N30 O32 S5
• Calculated formula: C88 H88 F12 N30 O32 S5
• SMILES: S(=O)(=O)([O-])[O-].S(=O)([O-])(=NS(=O)(=O)C(F)(F)F)C(F)(F)F.S(=O)([O-])(=NS(=O)(=O)C(F)(F)F)C(F)(F)F.[O-]c1nc2[n+]3cn(cc3)c3cc([n+]4cn(c5nc([O-])nc([n+]6cn(c7cc([n+]8cn(c(n1)n2)cc8)c(OCCOC)cc7OCCOC)cc6)n5)cc4)c(OCCOC)cc3OCCOC.[O-]c1nc2[n+]3cn(cc3)c3cc([n+]4cn(c5nc([O-])nc([n+]6cn(c7cc([n+]8cn(c(n1)n2)cc8)c(OCCOC)cc7OCCOC)cc6)n5)cc4)c(OCCOC)cc3OCCOC
• Title of publication: Highly Selective Fluorescent Recognition of Sulfate in Water by Two Rigid Tetrakisimidazolium Macrocycles with Peripheral Chains
• Authors of publication: Hongjun Zhou; Yinsong, Zhao; Ge Gao; Shiqing Li; Jingbo Lan; Jingsong You
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 14908 - 14911
• a: 18.2684 ± 0.0005 Å
• b: 18.8013 ± 0.0009 Å
• c: 20.9446 ± 0.0011 Å
• α: 108.586 ± 0.004°
• β: 105.134 ± 0.004°
• γ: 108.819 ± 0.003°
• Cell volume: 5899.4 ± 0.6 ų
• Cell temperature: 143.05 ± 0.1 K
• Ambient diffraction temperature: 143.05 ± 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: 0.158
• Residual factor for significantly intense reflections: 0.1177
• Weighted residual factors for significantly intense reflections: 0.3304
• Weighted residual factors for all reflections included in the refinement: 0.3591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No