Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1545909
Preview
Coordinates | 1545909.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C40 H54 Cu N6 Si3 |
---|---|
Calculated formula | C40 H54 Cu N6 Si3 |
SMILES | [Cu]123C([Si](N4C=1N(c1c4cccc1)C(C)C)(C)C)([Si](N1C=2N(c2c1cccc2)C(C)C)(C)C)[Si](N1C=3N(c2c1cccc2)C(C)C)(C)C.c1ccccc1 |
Title of publication | Tris[(1-isopropylbenzimidazol-2-yl)dimethylsilyl]methyl metal complexes, [TismPriBenz]M: a new class of metallacarbatranes, isomerization to a tris(N-heterocyclic carbene) derivative, and evidence for an inverted ligand field |
Authors of publication | Ruccolo, Serge; Rauch, Michael; Parkin, Gerard |
Journal of publication | Chem. Sci. |
Year of publication | 2017 |
a | 16.4836 ± 0.0019 Å |
b | 16.4836 ± 0.0019 Å |
c | 26.069 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 6134.2 ± 1.2 Å3 |
Cell temperature | 130 ± 2 K |
Ambient diffraction temperature | 130 ± 2 K |
Number of distinct elements | 5 |
Space group number | 148 |
Hermann-Mauguin space group symbol | R -3 :H |
Hall space group symbol | -R 3 |
Residual factor for all reflections | 0.0358 |
Residual factor for significantly intense reflections | 0.0325 |
Weighted residual factors for significantly intense reflections | 0.0861 |
Weighted residual factors for all reflections included in the refinement | 0.0903 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.96 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1545909.html
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.