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Information card for entry 4117849
Preview
| Coordinates | 4117849.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C188 H232 Cl8 N16 O13 Zn8 |
|---|---|
| Calculated formula | C188 H232 Cl8 N16 O13 Zn8 |
| SMILES | [Zn]1234[NH]5[C@@H]6CCCC[C@H]6[NH]1Cc1c(O3)c(cc(c1)C(C)(C)C)C=Cc1cc[n]([Zn](Cl)(Cl)[n]3ccc(C=Cc6c7O[Zn]89%10[NH]([C@@H]%11CCCC[C@H]%11[NH]8Cc7cc(c6)C(C)(C)C)Cc6c7[O]%10[Zn]8%10%11[NH]%12[C@@H]%13CCCC[C@H]%13[NH]8Cc8c([O]9%11)c(cc(c8)C(C)(C)C)C=Cc8cc[n]([Zn](Cl)(Cl)[n]9ccc(C=Cc%11c([O]2[Zn]2%13%14[NH]([C@@H]%15CCCC[C@H]%15[NH]2Cc2c(O%14)c(cc(c2)C(C)(C)C)C=Cc2cc[n]([Zn](Cl)(Cl)[n]%14ccc(C=Cc%15c(O%10)c(C%12)cc(c%15)C(C)(C)C)cc%14)cc2)Cc2c([O]4%13)c(cc(c2)C(C)(C)C)C=Cc2cc[n]([Zn](Cl)(Cl)[n]4ccc(C=Cc7cc(c6)C(C)(C)C)cc4)cc2)c(C5)cc(c%11)C(C)(C)C)cc9)cc8)cc3)cc1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1 |
| Title of publication | A Chiral Quadruple-Stranded Helicate Cage for Enantioselective Recognition and Separation |
| Authors of publication | Weimin Xuan; Mengni Zhang; Yan Liu; Zhijie Chen; Yong Cui |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 6904 - 6907 |
| a | 19.0103 ± 0.0007 Å |
| b | 26.1002 ± 0.0014 Å |
| c | 23.7311 ± 0.0011 Å |
| α | 90° |
| β | 92.682 ± 0.003° |
| γ | 90° |
| Cell volume | 11761.8 ± 0.9 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0944 |
| Residual factor for significantly intense reflections | 0.0889 |
| Weighted residual factors for significantly intense reflections | 0.2529 |
| Weighted residual factors for all reflections included in the refinement | 0.262 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178949 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/78. |
4117849.cif |
| 74975 | 2013-03-05 | cif/ Adding structures of 4117849 via cif-deposit CGI script. |
4117849.cif |
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Users of the data should acknowledge the original authors of the
structural data.