Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7019025
Preview
Coordinates | 7019025.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C23 H19 N3 S2 |
---|---|
Calculated formula | C23 H19 N3 S2 |
SMILES | n1c(cccc1C1=N[C@@H](CS1)c1ccccc1)C1=N[C@@H](CS1)c1ccccc1 |
Title of publication | Thio-Pybox and Thio-Phebox complexes of chromium, iron, cobalt and nickel and their application in ethylene and butadiene polymerisation catalysis |
Authors of publication | Nobbs, James D.; Tomov, Atanas K.; Cariou, Renan; Gibson, Vernon C.; White, Andrew J. P.; Britovsek, George J. P. |
Journal of publication | Dalton Transactions |
Year of publication | 2012 |
Journal volume | 41 |
Journal issue | 19 |
Pages of publication | 5949 |
a | 5.5776 ± 0.0003 Å |
b | 7.5976 ± 0.0004 Å |
c | 22.5774 ± 0.0013 Å |
α | 90° |
β | 92.097 ± 0.005° |
γ | 90° |
Cell volume | 956.11 ± 0.09 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 5 |
Hermann-Mauguin space group symbol | I 1 2 1 |
Hall space group symbol | I 2y |
Residual factor for all reflections | 0.068 |
Residual factor for significantly intense reflections | 0.0389 |
Weighted residual factors for significantly intense reflections | 0.0761 |
Weighted residual factors for all reflections included in the refinement | 0.0816 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.898 |
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/7019025.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.