Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1550564
Preview
| Coordinates | 1550564.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H59 Cu4 N3 |
|---|---|
| Calculated formula | C33 H59 Cu4 N3 |
| SMILES | [Cu]1[N]2([Cu][N]3([Cu][N]4([Cu][c]51ccccc5)C(C)(C)CCCC4(C)C)C(C)(C)CCCC3(C)C)C(C)(C)CCCC2(C)C |
| Title of publication | A new route to the efficient metalation of unfunctionalized aromatics |
| Authors of publication | Wheatley, Andrew; Peel, Andrew; Tezuka, Noriyuki; D'Rozario, James; Uchiyama, Masanobu |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 11.2175 ± 0.0004 Å |
| b | 15.925 ± 0.0006 Å |
| c | 18.9824 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3391 ± 0.2 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0249 |
| Residual factor for significantly intense reflections | 0.0234 |
| Weighted residual factors for significantly intense reflections | 0.0613 |
| Weighted residual factors for all reflections included in the refinement | 0.0715 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.146 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213502 (current) | 2019-02-06 | cif/ Adding structures of 1550562, 1550563, 1550564, 1550565, 1550566 via cif-deposit CGI script. |
1550564.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.