Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4341563
Preview
| Coordinates | 4341563.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H19 B F2 N4 |
|---|---|
| Calculated formula | C21 H19 B F2 N4 |
| SMILES | F[B]1(F)N(N=C(N=[N]1c1ccc(C)cc1)c1ccccc1)c1ccc(C)cc1 |
| Title of publication | Substituent-dependent optical and electrochemical properties of triarylformazanate boron difluoride complexes. |
| Authors of publication | Barbon, Stephanie M.; Price, Jacquelyn T.; Reinkeluers, Pauline A.; Gilroy, Joe B. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 19 |
| Pages of publication | 10585 - 10593 |
| a | 9.7298 ± 0.001 Å |
| b | 18.713 ± 0.002 Å |
| c | 10.3804 ± 0.0012 Å |
| α | 90° |
| β | 97.825 ± 0.006° |
| γ | 90° |
| Cell volume | 1872.4 ± 0.4 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 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 | 0.211 |
| Residual factor for significantly intense reflections | 0.0711 |
| Weighted residual factors for significantly intense reflections | 0.1511 |
| Weighted residual factors for all reflections included in the refinement | 0.2048 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4341563.cif |
| 179518 | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/15. |
4341563.cif |
| 126717 | 2014-11-10 | cif/ Adding structures of 4341563 via cif-deposit CGI script. |
4341563.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.