Information card for entry 7120492

Structure parameters

• Formula: C165 H166 Cl9 F3 K N35 O35 S
• Calculated formula: C165 H64 Cl9 F3 K N35 O35 S
• SMILES: [K]12([OH2])([OH2])[n]3nc(C(=O)Nc4nc5nc(C(=O)Nc6nc7c(cc6)c(cc(C(=O)Nc6cccc(n6)NC(=O)c6cc(c8cccc(c8n6)NC(=O)c6nc8c(c(c6)OCC(C)C)cccc8NC(=O)c6nc8c(c(c6)OCC(C)C)cccc8N(=O)=O)OCC(C)C)n7)OCC(C)C)cc(c5cc4)OCC(C)C)ccc3c3[n]1c(ccc3)c1[n]2nc(C(=O)Nc2nc3nc(C(=O)Nc4nc5nc(C(=O)Nc6nc(NC(=O)c7nc8c(cccc8c(c7)OCC(C)C)NC(=O)c7nc8c(cccc8c(c7)OCC(C)C)NC(=O)c7nc8c(cccc8c(c7)OCC(C)C)N(=O)=O)ccc6)cc(c5cc4)OCC(C)C)cc(c3cc2)OCC(C)C)cc1.O.O.O.O.S(=O)(=O)([O-])C(F)(F)F.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(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: 20.339 ± 0.004 Å
• b: 49.532 ± 0.01 Å
• c: 21.904 ± 0.004 Å
• α: 90°
• β: 103.33 ± 0.03°
• γ: 90°
• Cell volume: 21472 ± 8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2266
• Residual factor for significantly intense reflections: 0.2008
• Weighted residual factors for significantly intense reflections: 0.4668
• Weighted residual factors for all reflections included in the refinement: 0.4875
• Goodness-of-fit parameter for all reflections included in the refinement: 2.734
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No