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Information card for entry 4125812
Preview
| Coordinates | 4125812.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H18 B2 N4 O4 S |
|---|---|
| Calculated formula | C20 H18 B2 N4 O4 S |
| SMILES | c1(ccc(s1)B(O)O)B(O)O.c12c(cccn2)cccn1.c12c(cccn2)cccn1 |
| 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 | 14.9982 ± 0.0006 Å |
| b | 10.8389 ± 0.0003 Å |
| c | 13.0251 ± 0.0005 Å |
| α | 90° |
| β | 93.653 ± 0.003° |
| γ | 90° |
| Cell volume | 2113.11 ± 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0573 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1007 |
| Weighted residual factors for all reflections included in the refinement | 0.11 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| 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. |
4125812.cif |
| 193167 | 2017-03-04 | cif/ Adding structures of 4125812 via cif-deposit CGI script. |
4125812.cif |
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Users of the data should acknowledge the original authors of the
structural data.