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Information card for entry 4117847
Preview
| Coordinates | 4117847.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C168 H192 Cl8 N16 O8 Zn8 |
|---|---|
| Calculated formula | C168 H192 Cl8 N16 O8 Zn8 |
| SMILES | [Zn]1234Oc5c6C[NH]3[C@@H]3CCCC[C@H]3[NH]4Cc3c4[O]1[Zn]178[O]2c2c9C[NH]7[C@@H]7CCCC[C@H]7[NH]8Cc7c(O1)c(cc(c7)C(C)(C)C)C=Cc1cc[n]([Zn](Cl)(Cl)[n]7ccc(C=Cc8c%10O[Zn]%11%12%13[O]%14[Zn]%15%16(Oc%17c(C[NH]%16[C@H]%16[C@H]([NH]%15Cc%15c%14c(cc(c%15)C(C)(C)C)C=Cc%14cc[n]([Zn](Cl)(Cl)[n]%15ccc(C=Cc2cc(c9)C(C)(C)C)cc%15)cc%14)CCCC%16)cc(cc%17C=Cc2cc[n]([Zn](Cl)(Cl)[n]9ccc(C=Cc5cc(c6)C(C)(C)C)cc9)cc2)C(C)(C)C)[O]%11c2c(C[NH]%13[C@H]5[C@H]([NH]%12Cc%10cc(c8)C(C)(C)C)CCCC5)cc(cc2C=Cc2cc[n]([Zn](Cl)(Cl)[n]5ccc(C=Cc4cc(c3)C(C)(C)C)cc5)cc2)C(C)(C)C)cc7)cc1 |
| 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 | 26.4509 ± 0.0011 Å |
| b | 30.4696 ± 0.0013 Å |
| c | 34.6741 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 27946 ± 2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1658 |
| Residual factor for significantly intense reflections | 0.0882 |
| Weighted residual factors for significantly intense reflections | 0.2135 |
| Weighted residual factors for all reflections included in the refinement | 0.2352 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| 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. |
4117847.cif |
| 74973 | 2013-03-05 | cif/ Adding structures of 4117847 via cif-deposit CGI script. |
4117847.cif |
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