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Information card for entry 1559976
Preview
| Coordinates | 1559976.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 10,12-dihydroxy-7-phenyl-5H,7H-7l4,14l4-benzo[d]benzo[5,6][1,3,2]oxazaborinino[2,3-b][1,3,2]oxazaborinin-5-one |
|---|---|
| Formula | C21 H18 B N O6 |
| Calculated formula | C21 H18 B N O6 |
| SMILES | c1cc(ccc1)[B]12[N](=Cc3c(cc(O)cc3O1)O)c1c(cccc1)C(=O)O2.CO |
| 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 | 11.1926 ± 0.0005 Å |
| b | 10.5497 ± 0.0005 Å |
| c | 15.8352 ± 0.0008 Å |
| α | 90° |
| β | 91.214 ± 0.002° |
| γ | 90° |
| Cell volume | 1869.38 ± 0.15 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 | 0.0533 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.114 |
| Weighted residual factors for all reflections included in the refinement | 0.1203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| 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. |
1559976.cif |
| 260834 | 2021-01-07 | cif/ Adding structures of 1559976 via cif-deposit CGI script. |
1559976.cif |
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Users of the data should acknowledge the original authors of the
structural data.