Information card for entry 7120490

Structure parameters

• Formula: C161 H151 Ca N35 O35
• Calculated formula: C161 H49 Ca N35 O35
• SMILES: c1(cccc2c(cc(nc12)C(=O)Nc1cccc2c(cc(nc12)C(=O)Nc1cccc2c(cc(nc12)C(=O)Nc1nc(NC(=O)c2cc(c3ccc(nc3n2)NC(=O)c2cc(c3ccc(nc3n2)NC(=O)c2ccc(c3cccc(n3)c3ccc(C(=O)Nc4ccc5c(cc(C(=O)Nc6ccc7c(cc(C(=O)Nc8nc(NC(=O)c9nc%10c(NC(=O)c%11nc%12c(NC(=O)c%13cc(c%14cccc(c%14n%13)N(=O)=O)OCC(C)C)cccc%12c(c%11)OCC(C)C)cccc%10c(c9)OCC(C)C)ccc8)nc7n6)OCC(C)C)nc5n4)OCC(C)C)nn3)nn2)OCC(C)C)OCC(C)C)ccc1)OCC(C)C)OCC(C)C)OCC(C)C)N(=O)=O.[Ca]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2]).O.O
• 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: 21.7945 ± 0.0019 Å
• b: 21.7945 ± 0.0019 Å
• c: 71.588 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 34004 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.1672
• Residual factor for significantly intense reflections: 0.1364
• Weighted residual factors for significantly intense reflections: 0.3608
• Weighted residual factors for all reflections included in the refinement: 0.3932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.62
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No