Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7154985
Preview
| Coordinates | 7154985.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H16 B N |
|---|---|
| Calculated formula | C19 H16 B N |
| SMILES | c12NB(C=Cc2cc2c(c1)cccc2)c1ccc(cc1)C |
| 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 | 5.9219 ± 0.0003 Å |
| b | 7.4968 ± 0.0003 Å |
| c | 31.318 ± 0.0019 Å |
| α | 94.271 ± 0.004° |
| β | 91.188 ± 0.004° |
| γ | 90.053 ± 0.003° |
| Cell volume | 1386.21 ± 0.12 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0917 |
| Residual factor for significantly intense reflections | 0.0729 |
| Weighted residual factors for significantly intense reflections | 0.2349 |
| Weighted residual factors for all reflections included in the refinement | 0.2466 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| 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. |
7154985.cif |
| 181782 | 2016-04-05 | cif/ Updating files of 7154985, 7154986, 7154987, 7154988, 7154989, 7154990 Original log message: Adding full bibliography for 7154985--7154990.cif. |
7154985.cif |
| 176855 | 2016-02-24 | cif/ Adding structures of 7154985, 7154986, 7154987, 7154988, 7154989, 7154990 via cif-deposit CGI script. |
7154985.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.