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Information card for entry 7120491
Preview
Coordinates | 7120491.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C171.57 H172.15 Cl13.45 F2.1 N35 Na O40.53 S0.7 |
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Calculated formula | C171.572 H138 Cl13.456 F2.106 N35 Na O40.454 S0.702 |
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(NC(=O)c4ccc5c6cccc7c8ccc(C(=O)Nc9ccc%10c(cc(C(=O)Nc%11ccc%12c(cc(C(=O)Nc%13cccc(NC(=O)c%14cc(c%15cccc(c%15n%14)NC(=O)c%14cc(c%15cccc(c%15n%14)NC(=O)c%14nc%15c(N(=O)=O)cccc%15c(OCC(C)C)c%14)OCC(C)C)OCC(C)C)n%13)nc%12n%11)OCC(C)C)nc%10n9)OCC(C)C)n[n]8[Na]([OH2])([OH2])([n]67)[n]5n4)nc3n2)OCC(C)C)OCC(C)C)ccc1)OCC(C)C)OCC(C)C)OCC(C)C)N(=O)=O.C(F)(F)(F)S(=O)(=O)[O-].c1(ccccc1)Cl.ClC(Cl)Cl.O.O.O.O.O.O.O.O.O.C(Cl)(Cl)Cl.C(Cl)(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 | 20.5626 ± 0.0004 Å |
b | 49.2607 ± 0.0011 Å |
c | 22.2525 ± 0.0006 Å |
α | 90° |
β | 105.218 ± 0.003° |
γ | 90° |
Cell volume | 21749.8 ± 0.9 Å3 |
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 | 0.21 |
Residual factor for significantly intense reflections | 0.1971 |
Weighted residual factors for significantly intense reflections | 0.4819 |
Weighted residual factors for all reflections included in the refinement | 0.4971 |
Goodness-of-fit parameter for all reflections included in the refinement | 3.736 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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