Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1552343
Preview
| Coordinates | 1552343.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H44 N4 Ni |
|---|---|
| Calculated formula | C32 H44 N4 Ni |
| SMILES | [Ni]12([n]3c4cccc3CN(Cc3[n]1c(ccc3)CN(C4)C(C)(C)C)C(C)(C)C)c1ccccc1C(C2)(C)C |
| Title of publication | Aerobic C‒C and C‒O Bond Formation Reactions Mediated by High-Valent Nickel Species |
| Authors of publication | Smith, Sofia Marie; Planas, Oriol; Gomez, Laura; Rath, Nigam; Ribas, Xavi; Mirica, Liviu M. |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 9.4391 ± 0.0006 Å |
| b | 23.9058 ± 0.0013 Å |
| c | 12.7167 ± 0.0008 Å |
| α | 90° |
| β | 92.174 ± 0.004° |
| γ | 90° |
| Cell volume | 2867.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.117 |
| Residual factor for significantly intense reflections | 0.0603 |
| Weighted residual factors for significantly intense reflections | 0.1255 |
| Weighted residual factors for all reflections included in the refinement | 0.1477 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218835 (current) | 2019-09-25 | cif/ Adding structures of 1552343, 1552344, 1552345 via cif-deposit CGI script. |
1552343.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.