Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1540448
Preview
| Coordinates | 1540448.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Adduct of N-methylimidazole and 2-(4-nitrophenyl)benzo[d][1,3,2]dioxaborole |
|---|---|
| Formula | C16 H14 B N3 O4 |
| Calculated formula | C16 H14 B N3 O4 |
| SMILES | O1[B](Oc2c1cccc2)([n]1ccn(c1)C)c1ccc(N(=O)=O)cc1 |
| Title of publication | Supramolecular gels based on boronate esters and imidazolyl donors. |
| Authors of publication | Luisier, N.; Scopelliti, R.; Severin, K. |
| Journal of publication | Soft matter |
| Year of publication | 2016 |
| Journal volume | 12 |
| Journal issue | 2 |
| Pages of publication | 588 - 593 |
| a | 9.7329 ± 0.0009 Å |
| b | 14.233 ± 0.002 Å |
| c | 11.6251 ± 0.0006 Å |
| α | 90° |
| β | 106.694 ± 0.006° |
| γ | 90° |
| Cell volume | 1542.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0677 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.0979 |
| Weighted residual factors for all reflections included in the refinement | 0.1109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1540448.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1540448.cif |
| 176210 | 2016-02-05 | cif/ Updating files of 1540448, 1540449, 1540450, 1540451, 1540452, 1540453 Original log message: Adding full bibliography for 1540448--1540453.cif. |
1540448.cif |
| 169796 | 2015-10-28 | cif/ Adding structures of 1540448 via cif-deposit CGI script. |
1540448.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.