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Information card for entry 4125513
Preview
| Coordinates | 4125513.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H22 B2 N4 O4 |
|---|---|
| Calculated formula | C26 H22 B2 N4 O4 |
| SMILES | B(c1ccccc1)(O)O.c12ccccc2nc2nc3ccccc3nc2n1.B(c1ccccc1)(O)O |
| 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 | 7.4283 ± 0.0008 Å |
| b | 8.3837 ± 0.0009 Å |
| c | 10.8769 ± 0.0012 Å |
| α | 95.785 ± 0.009° |
| β | 103.104 ± 0.009° |
| γ | 114.473 ± 0.011° |
| Cell volume | 585.8 ± 0.13 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 | 0.0883 |
| Residual factor for significantly intense reflections | 0.0655 |
| Weighted residual factors for significantly intense reflections | 0.1889 |
| Weighted residual factors for all reflections included in the refinement | 0.1951 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.359 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
4125513.cif |
| 193516 | 2017-03-04 | cif/ Updating files of 4125513, 4125514, 4125515, 4125516, 4125517, 4125518, 4125519, 4125520, 4125521, 4125522, 4125523, 4125524, 4125525, 4125526, 4125527, 4125528, 4125529 Original log message: Adding full bibliography for 4125513--4125529.cif. |
4125513.cif |
| 192567 | 2017-03-01 | cif/ Adding structures of 4125513 via cif-deposit CGI script. |
4125513.cif |
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Users of the data should acknowledge the original authors of the
structural data.