Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1547142
Preview
| Coordinates | 1547142.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H49 B N4 |
|---|---|
| Calculated formula | C44 H49 B N4 |
| SMILES | B1(N(c2c(C)cc(C)cc2C)C(C(N1c1c(C)cc(C)cc1C)=Nc1c(C)cc(C)cc1C)=Nc1c(C)cc(C)cc1C)c1ccccc1 |
| Title of publication | Crystalline Boron-linked Tetraaminoethylene Radical Cations |
| Authors of publication | Su, Yuanting; Li, Yongxin; Ganguly, Rakesh; Kinjo, Rei |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| a | 21.931 ± 0.003 Å |
| b | 12.2382 ± 0.0017 Å |
| c | 14.94 ± 0.002 Å |
| α | 90° |
| β | 108.564 ± 0.004° |
| γ | 90° |
| Cell volume | 3801.2 ± 0.9 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.1009 |
| Residual factor for significantly intense reflections | 0.0601 |
| Weighted residual factors for significantly intense reflections | 0.1148 |
| Weighted residual factors for all reflections included in the refinement | 0.1323 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 200809 (current) | 2017-09-13 | cif/ Adding structures of 1547136, 1547137, 1547138, 1547139, 1547140, 1547141, 1547142 via cif-deposit CGI script. |
1547142.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.