Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1556305
Preview
Coordinates | 1556305.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C44.5 H50 Cl5 Fe N3 O2 |
---|---|
Calculated formula | C44.5 H50 Cl5 Fe N3 O2 |
SMILES | c12cccc3C(=[N]([Fe]([n]23)([N](=C1Oc1ccccc1)c1c(cccc1C(C)C)C(C)C)(Cl)Cl)c1c(cccc1C(C)C)C(C)C)Oc1ccccc1.C(Cl)Cl.C(Cl)Cl |
Title of publication | The effect of imine-carbon substituents in bis(imino)pyridine-based ethylene polymerisation catalysts across the transition series |
Authors of publication | Smit, Theo M.; Tomov, Atanas K.; Britovsek, George J. P.; Gibson, Vernon C.; White, Andrew J. P.; Williams, David J. |
Journal of publication | Catalysis Science & Technology |
Year of publication | 2012 |
Journal volume | 2 |
Journal issue | 3 |
Pages of publication | 643 |
a | 9.2178 ± 0.0011 Å |
b | 29.17 ± 0.002 Å |
c | 16.7749 ± 0.0011 Å |
α | 90° |
β | 92.674 ± 0.007° |
γ | 90° |
Cell volume | 4505.6 ± 0.7 Å3 |
Cell temperature | 183 K |
Ambient diffraction temperature | 183 K |
Number of distinct elements | 6 |
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 | 0.0899 |
Residual factor for significantly intense reflections | 0.0562 |
Weighted residual factors for all reflections | 0.1567 |
Weighted residual factors for significantly intense reflections | 0.1323 |
Goodness-of-fit parameter for all reflections | 1.029 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1556305.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.