Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7126367
Preview
| Coordinates | 7126367.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C47 H58 B2 N4 |
|---|---|
| Calculated formula | C47 H58 B2 N4 |
| SMILES | c1(c(cc(cc1C)C)C)B1c2c(cc(cc2C)C)CC2N(CCN(c3c(C)cc(C)cc3C)B2N1c1ccc(N(C)C)cc1)c1c(C)cc(C)cc1C |
| Title of publication | Synthesis of polyheterocyclic 1,1-diboryltriazenes by γ-nitrogen insertion of azides into activated B-B single bonds. |
| Authors of publication | Prieschl, Dominic; Arrowsmith, Merle; Dietz, Maximilian; Rempel, Anna; Müller, Marcel; Braunschweig, Holger |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 42 |
| Pages of publication | 5681 - 5684 |
| a | 8.538 ± 0.002 Å |
| b | 11.12 ± 0.003 Å |
| c | 21.468 ± 0.006 Å |
| α | 98.92 ± 0.01° |
| β | 91.29 ± 0.016° |
| γ | 96.808 ± 0.012° |
| Cell volume | 1997.6 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0641 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1255 |
| Weighted residual factors for all reflections included in the refinement | 0.1349 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7126367.cif |
| 252707 | 2020-06-05 | cif/ Updating files of 7126363, 7126364, 7126365, 7126366, 7126367 Original log message: Adding full bibliography for 7126363--7126367.cif. |
7126367.cif |
| 250742 | 2020-04-14 | cif/ Adding structures of 7126367 via cif-deposit CGI script. |
7126367.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.