Information card for entry 4132089

Structure parameters

• Formula: C700 H862 N173 O140 P8
• Calculated formula: C798 H390 N177 O140 P8
• SMILES: P(=O)([O-])([O-])[O-].O=C(Nc1ccc(c2nc(nc(n2)c2ccc(NC(=O)Nc3c(NC(=O)Nc4ccc(N(=O)=O)cc4)cccc3)cc2)c2ccc(NC(=O)Nc3c(NC(=O)Nc4ccc(N(=O)=O)cc4)cccc3)cc2)cc1)Nc1c(NC(=O)Nc2ccc(N(=O)=O)cc2)cccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.N#CC.O.O.N#CC
• Title of publication: Controlling the Recognition and Reactivity of Alkyl Ammonium Guests Using an Anion Coordination-Based Tetrahedral Cage.
• Authors of publication: Zhang, Wenyao; Yang, Dong; Zhao, Jie; Hou, Lekai; Sessler, Jonathan L.; Yang, Xiao-Juan; Wu, Biao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 15
• Pages of publication: 5248 - 5256
• a: 64.922 ± 0.0017 Å
• b: 38.8988 ± 0.0009 Å
• c: 43.3302 ± 0.0012 Å
• α: 90°
• β: 93.821 ± 0.002°
• γ: 90°
• Cell volume: 109182 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1827
• Residual factor for significantly intense reflections: 0.1355
• Weighted residual factors for significantly intense reflections: 0.3429
• Weighted residual factors for all reflections included in the refinement: 0.3901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No