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Information card for entry 7115902
Preview
| Coordinates | 7115902.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C156 H140 B12 N4 O32 |
|---|---|
| Calculated formula | C156 H140 B12 N4 O32 |
| SMILES | B12c3cc4B5O[C@@H]6[C@H](O5)C(c5c6cc6C(C)(C)[C@H]7OB(c8cc(B9O[C@H]%10c%11cc%12C([C@@H](O2)[C@@H](O1)c%12cc%11C(C)(C)[C@H]%10O9)(C)C)cc(c8)c1noc(c1)COc1cc2c8cc9cc2B2O[C@H]%10c%11cc%12C([C@@H]%13[C@@H](OB(c%14c%15cc(cc(B%16O[C@H]%17[C@@H](O%16)c%16c(C%17(C)C)cc%17[C@H]%18[C@@H](C(c%17c%16)(C)C)OB(c8c1)O%18)c%15cc(c%14)OCc1cc(c(c3)c4)no1)OCc1cc(c3cc4B8O[C@@H]%14[C@H](O8)C(c8cc%15[C@@H]%16OB(O[C@@H]%16C(c%15cc%148)(C)C)c8cc(B%14O[C@H]%15c%16cc%17C([C@H]%18OB(c(c4)c3)O[C@H]%18c%17cc%16C([C@H]%15O%14)(C)C)(C)C)cc(c8)c3noc(c3)CO9)(C)C)no1)O%13)c%12cc%11C([C@H]%10O2)(C)C)(C)C)O[C@H]7c6c5)(C)C |
| Title of publication | Procedure-dependent construction of two isomers of trimeric self-assembled boronic esters |
| Authors of publication | Kosuke Ono; Ryo Aizawa; Taiki Yamano; Suguru Ito; Nobuhiro Yasuda; Kohei Johmoto; Hidehiro Uekusa; Nobuharu Iwasawa |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 13683 |
| a | 13.9953 ± 0.0004 Å |
| b | 13.9953 ± 0.0004 Å |
| c | 104.431 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 20454.7 ± 1 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0716 |
| Residual factor for significantly intense reflections | 0.0573 |
| Weighted residual factors for significantly intense reflections | 0.1692 |
| Weighted residual factors for all reflections included in the refinement | 0.1794 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.933 |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180273 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/59. |
7115902.cif |
| 128120 | 2014-12-04 | cif/ Adding structures of 7115902, 7115903 via cif-deposit CGI script. |
7115902.cif |
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Users of the data should acknowledge the original authors of the
structural data.