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Information card for entry 1543467
Preview
| Coordinates | 1543467.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C49 H45 B4 Cl15 N4 O8 S2 |
|---|---|
| Calculated formula | C49 H45 B4 Cl15 N4 O8 S2 |
| 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 | 13.7207 ± 0.0003 Å |
| b | 14.0837 ± 0.0003 Å |
| c | 20.4986 ± 0.0003 Å |
| α | 90° |
| β | 122.84 ± 0.001° |
| γ | 90° |
| Cell volume | 3328.08 ± 0.12 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0536 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.1183 |
| Weighted residual factors for all reflections included in the refinement | 0.1233 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| 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. |
1543467.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. |
1543467.cif |
| 183652 | 2016-06-17 | cif/ Adding structures of 1543464, 1543465, 1543466, 1543467, 1543468, 1543469, 1543470 via cif-deposit CGI script. |
1543467.cif |
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Users of the data should acknowledge the original authors of the
structural data.