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Information card for entry 1543464
Preview
| Coordinates | 1543464.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C59 H52 B4 Cl2 N4 O8 S2 |
|---|---|
| Calculated formula | C59 H52 B4 Cl2 N4 O8 S2 |
| SMILES | ClCCl.s1nc2c3ccc(c2n1)B1O[C@@H]2c4cc5C([C@@H]6OB(O[C@@H]6c5cc4C([C@@H]2O1)(C)C)c1ccc(c2nsnc12)B1O[C@@H]2[C@H](O1)C(c1cc4[C@@H]5OB3O[C@@H]5C(c4cc21)(C)C)(C)C)(C)C.c1cc2cc3ccccc3cc2cc1 |
| Title of publication | Switching of the solid-state guest selectivity: solvent-dependent selective guest inclusion in a crystalline macrocyclic boronic ester |
| Authors of publication | Ito, Suguru; Ono, Kosuke; Johmoto, Kohei; Uekusa, Hidehiro; Iwasawa, Nobuharu |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 9 |
| Pages of publication | 5765 |
| a | 18.5357 ± 0.0005 Å |
| b | 20.6392 ± 0.001 Å |
| c | 14.1552 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5415.2 ± 0.4 Å3 |
| Cell temperature | 198 ± 2 K |
| Ambient diffraction temperature | 198 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 36 |
| Hermann-Mauguin space group symbol | C m c 21 |
| Hall space group symbol | C 2c -2 |
| Residual factor for all reflections | 0.0965 |
| Residual factor for significantly intense reflections | 0.0691 |
| Weighted residual factors for significantly intense reflections | 0.1682 |
| Weighted residual factors for all reflections included in the refinement | 0.219 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.142 |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543464.cif |
| 186335 | 2016-09-10 | cif/ Updating files of 1543464, 1543465, 1543466, 1543467, 1543468, 1543469, 1543470 Original log message: Adding full bibliography for 1543464--1543470.cif. |
1543464.cif |
| 183652 | 2016-06-17 | cif/ Adding structures of 1543464, 1543465, 1543466, 1543467, 1543468, 1543469, 1543470 via cif-deposit CGI script. |
1543464.cif |
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Users of the data should acknowledge the original authors of the
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