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Information card for entry 4125816
Preview
| Coordinates | 4125816.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H48 B6 N8 O12 |
|---|---|
| Calculated formula | C50 H48 B6 N8 O12 |
| SMILES | B(c1ccc(B(O)O)cc1)(O)O.B(c1ccc(B(O)O)cc1)(O)O.n1cccc2cccnc12.c1nc2ncccc2cc1.B(c1ccc(B(O)O)cc1)(O)O.n1cccc2cccnc12.n1cccc2cccnc12 |
| Title of publication | Versatile Self-Adapting Boronic Acids for H-Bond Recognition: From Discrete to Polymeric Supramolecules. |
| Authors of publication | Georgiou, Irene; Kervyn, Simon; Rossignon, Alexandre; De Leo, Federica; Wouters, Johan; Bruylants, Gilles; Bonifazi, Davide |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 7 |
| Pages of publication | 2710 - 2727 |
| a | 10.1517 ± 0.0006 Å |
| b | 11.1294 ± 0.0008 Å |
| c | 11.391 ± 0.0007 Å |
| α | 80.742 ± 0.006° |
| β | 86.043 ± 0.005° |
| γ | 80.122 ± 0.006° |
| Cell volume | 1250.25 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0553 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.108 |
| Weighted residual factors for all reflections included in the refinement | 0.1184 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.956 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4125816.cif |
| 193171 | 2017-03-04 | cif/ Adding structures of 4125816 via cif-deposit CGI script. |
4125816.cif |
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Users of the data should acknowledge the original authors of the
structural data.