Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4125523
Preview
| Coordinates | 4125523.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H15 B N2 O3 |
|---|---|
| Calculated formula | C15 H15 B N2 O3 |
| SMILES | c1(ccc(cc1)OC)B(O)O.c1ccc2cccnc2n1 |
| 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 | 10.1397 ± 0.0005 Å |
| b | 12.3561 ± 0.0004 Å |
| c | 12.7615 ± 0.0006 Å |
| α | 90° |
| β | 110.316 ± 0.005° |
| γ | 90° |
| Cell volume | 1499.39 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0542 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.0973 |
| Weighted residual factors for all reflections included in the refinement | 0.1061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| 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. |
4125523.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. |
4125523.cif |
| 192577 | 2017-03-01 | cif/ Adding structures of 4125523 via cif-deposit CGI script. |
4125523.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.