Information card for entry 7120493

Structure parameters

• Formula: C169 H171 Ba Cl18 F6 N35 O39 S2
• Calculated formula: C169 H66 Ba Cl18 F6 N35 O39 S2
• SMILES: [Ba](OS(=O)(=O)C(F)(F)F)([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[O]=C(Nc1nc(NC(=O)c2nc3c(c(c2)OCC(C)C)ccc(NC(=O)c2nc4c(c(c2)OCC(C)C)ccc(NC(=O)c2nnc(c5nc(c6nnc(cc6)C(=O)Nc6nc7c(cc6)c(cc(n7)C(=O)Nc6nc7c(cc6)c(cc(n7)C(=O)Nc6nc(NC(=O)c7nc8c(c(c7)OCC(C)C)cccc8NC(=O)c7nc8c(c(c7)OCC(C)C)cccc8NC(=O)c7nc8c(N(=O)=O)cccc8c(c7)OCC(C)C)ccc6)OCC(C)C)OCC(C)C)ccc5)cc2)n4)n3)ccc1)c1nc2c(NC(=O)c3nc4c(NC(=O)c5nc6c(N(=O)=O)cccc6c(c5)OCC(C)C)cccc4c(c3)OCC(C)C)cccc2c(c1)OCC(C)C.S(=O)(=O)([O-])C(F)(F)F.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Alkali and alkaline earth metal ion binding by a foldamer capsule: selective recognition of magnesium hydrate
• Authors of publication: Mateus, Pedro; Wicher, Barbara; Ferrand, Yann; Huc, Ivan
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 21.682 ± 0.0006 Å
• b: 23.7632 ± 0.0009 Å
• c: 26.0862 ± 0.0007 Å
• α: 70.405 ± 0.003°
• β: 78.648 ± 0.002°
• γ: 75.477 ± 0.003°
• Cell volume: 12163.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1977
• Residual factor for significantly intense reflections: 0.1517
• Weighted residual factors for significantly intense reflections: 0.3653
• Weighted residual factors for all reflections included in the refinement: 0.4009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.747
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No