Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1559329
Preview
| Coordinates | 1559329.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (κ1-BDI)Nb(Py)(NAr)-(μ-O)2-(NAr)Nb(BDI) |
|---|---|
| Chemical name | bis(μ2-oxido)-bis(2,6-diisopropylphenyl)imino-(N-(4-((2,6-diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylanilido)-pyridine-(N,N?-bis(2,6-diisopropylphenyl)-3,5-dimethyl-B-diketiminato)-diniobium(V) diethyl ether solvate |
| Formula | C91 H131 N7 Nb2 O3 |
| Calculated formula | C91 H131 N7 Nb2 O3 |
| SMILES | C1(=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Nb]2(N1c1c(cccc1C(C)C)C(C)C)(=Nc1c(cccc1C(C)C)C(C)C)O[Nb](N(C(=C\C(=N/c1c(cccc1C(C)C)C(C)C)C)\C)c1c(cccc1C(C)C)C(C)C)(=Nc1c(cccc1C(C)C)C(C)C)([n]1ccccc1)O2)C.CCOCC |
| Title of publication | 1,2-Addition and cycloaddition reactions of niobium bis(imido) and oxo imido complexes |
| Authors of publication | Fostvedt, Jade I.; Grant, Lauren N.; Kriegel, Benjamin M.; Obenhuber, Andreas H.; Lohrey, Trevor D.; Bergman, Robert G.; Arnold, John |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 17.6394 ± 0.0012 Å |
| b | 20.8107 ± 0.0013 Å |
| c | 25.0878 ± 0.0015 Å |
| α | 90° |
| β | 100.667 ± 0.001° |
| γ | 90° |
| Cell volume | 9050.3 ± 1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.0639 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.113 |
| Weighted residual factors for all reflections included in the refinement | 0.1237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 258285 (current) | 2020-10-10 | cif/ Adding structures of 1559314, 1559315, 1559316, 1559317, 1559318, 1559319, 1559320, 1559321, 1559322, 1559323, 1559324, 1559325, 1559326, 1559327, 1559328, 1559329 via cif-deposit CGI script. |
1559329.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.