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Information card for entry 7155060
Preview
| Coordinates | 7155060.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H13 B N2 O2 |
|---|---|
| Calculated formula | C18 H13 B N2 O2 |
| SMILES | c12NB(C=Cc2cc2c(c1)cccc2)c1ccc(cc1)N(=O)=O |
| Title of publication | Innocent BN bond substitution in anthracene derivatives. |
| Authors of publication | van de Wouw, H. L.; Lee, J. Y.; Siegler, M. A.; Klausen, R. S. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 3256 - 3263 |
| a | 7.35557 ± 0.00013 Å |
| b | 5.95525 ± 0.00011 Å |
| c | 31.4266 ± 0.0006 Å |
| α | 90° |
| β | 90.5796 ± 0.0017° |
| γ | 90° |
| Cell volume | 1376.55 ± 0.04 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0446 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.1092 |
| Weighted residual factors for all reflections included in the refinement | 0.1138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7155060.cif |
| 181519 | 2016-04-05 | cif/ Adding structures of 7155059, 7155060 via cif-deposit CGI script. |
7155060.cif |
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Users of the data should acknowledge the original authors of the
structural data.