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Information card for entry 4125528
Preview
| Coordinates | 4125528.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H13 B Br2 N2 O2 |
|---|---|
| Calculated formula | C18 H13 B Br2 N2 O2 |
| SMILES | c1(c(cccc1Br)Br)B(O)O.c1ccc2ccc3cccnc3c2n1 |
| 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 | 10.4157 ± 0.0015 Å |
| b | 12.9098 ± 0.0017 Å |
| c | 13.575 ± 0.002 Å |
| α | 90° |
| β | 97.56 ± 0.014° |
| γ | 90° |
| Cell volume | 1809.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1201 |
| Residual factor for significantly intense reflections | 0.0712 |
| Weighted residual factors for significantly intense reflections | 0.1472 |
| Weighted residual factors for all reflections included in the refinement | 0.1813 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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. |
4125528.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. |
4125528.cif |
| 192582 | 2017-03-01 | cif/ Adding structures of 4125528 via cif-deposit CGI script. |
4125528.cif |
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Users of the data should acknowledge the original authors of the
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