Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1558059
Preview
| Coordinates | 1558059.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | tertbutylaluminol |
|---|---|
| Formula | C32 H58 Al2 |
| Calculated formula | C32 H58 Al2 |
| SMILES | [C]12(=C(C(=C([Al]1(C(C)(C)C)[C]1(=C(C(=C([Al]21C(C)(C)C)CC)CC)CC)CC)CC)CC)CC)CC |
| Title of publication | Ring expansion of alumoles with organic azides: selective formation of six-membered aluminum-nitrogen heterocycles. |
| Authors of publication | Drescher, Regina; Lin, Shujuan; Hofmann, Alexander; Lenczyk, Carsten; Kachel, Stephanie; Krummenacher, Ivo; Lin, Zhenyang; Braunschweig, Holger |
| Journal of publication | Chemical science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 21 |
| Pages of publication | 5559 - 5564 |
| a | 8.755 ± 0.004 Å |
| b | 15.965 ± 0.005 Å |
| c | 11.067 ± 0.005 Å |
| α | 90° |
| β | 96.64 ± 0.02° |
| γ | 90° |
| Cell volume | 1536.5 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0612 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.1167 |
| Weighted residual factors for all reflections included in the refinement | 0.1288 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256049 (current) | 2020-09-06 | cif/ Updating files of 1558058, 1558059, 1558060, 1558061, 1558062, 1558063 Original log message: Adding full bibliography for 1558058--1558063.cif. |
1558059.cif |
| 252748 | 2020-06-05 | cif/ Updating files of 1558058, 1558059, 1558060, 1558061, 1558062, 1558063 Original log message: Adding full bibliography for 1558058--1558063.cif. |
1558059.cif |
| 252067 | 2020-05-16 | cif/ Adding structures of 1558058, 1558059, 1558060, 1558061, 1558062, 1558063 via cif-deposit CGI script. |
1558059.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.