Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1559974
Preview
| Coordinates | 1559974.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 10,12-dimethoxy-7-phenyl-5H,7H-7λ4,14λ4-benzo[d]benzo[5,6][1,3,2]oxazaborinino[2,3-b][1,3,2]oxazaborinin-5-one |
|---|---|
| Formula | C22 H18 B N O5 |
| Calculated formula | C22 H18 B N O5 |
| SMILES | O1c2c(C=[N]3c4c(cccc4)C(=O)O[B]13c1ccccc1)c(OC)cc(OC)c2 |
| Title of publication | Multicomponent Synthesis of Luminescent Iminoboronates. |
| Authors of publication | Guieu, Samuel; Esteves, Cátia I C; Rocha, João; Silva, Artur M. S. |
| Journal of publication | Molecules (Basel, Switzerland) |
| Year of publication | 2020 |
| Journal volume | 25 |
| Journal issue | 24 |
| Pages of publication | 6039 |
| a | 8.882 ± 0.0006 Å |
| b | 11.638 ± 0.0007 Å |
| c | 18.0177 ± 0.001 Å |
| α | 90° |
| β | 100.305 ± 0.002° |
| γ | 90° |
| Cell volume | 1832.42 ± 0.19 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.1052 |
| Residual factor for significantly intense reflections | 0.06 |
| Weighted residual factors for significantly intense reflections | 0.1091 |
| Weighted residual factors for all reflections included in the refinement | 0.1243 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1559974.cif |
| 260832 | 2021-01-07 | cif/ Adding structures of 1559974 via cif-deposit CGI script. |
1559974.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.