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Information card for entry 4125810
Preview
| Coordinates | 4125810.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H11 B F6 N2 O2 |
|---|---|
| Calculated formula | C16 H11 B F6 N2 O2 |
| 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 | 8.3823 ± 0.0003 Å |
| b | 26.3852 ± 0.0007 Å |
| c | 8.9783 ± 0.0003 Å |
| α | 90° |
| β | 116.224 ± 0.005° |
| γ | 90° |
| Cell volume | 1781.34 ± 0.13 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0614 |
| Residual factor for significantly intense reflections | 0.0506 |
| Weighted residual factors for significantly intense reflections | 0.1361 |
| Weighted residual factors for all reflections included in the refinement | 0.1526 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4125810.cif |
| 193165 | 2017-03-04 | cif/ Adding structures of 4125810 via cif-deposit CGI script. |
4125810.cif |
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Users of the data should acknowledge the original authors of the
structural data.