Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4088094
Preview
Coordinates | 4088094.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C138 H156 B2 F30 Fe2 N6 O8 |
---|---|
Calculated formula | C138 H156 B2 F30 Fe2 N6 O8 |
SMILES | [B](C/C=C/C[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(c(c(c(c1F)F)F)F)F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(c(c(c(c1F)F)F)F)F.CC1c2cccc3C(C)=[N](c4c(cccc4C(C)C)C(C)C)[Fe]([N]=1c1c(cccc1C(C)C)C(C)C)([n]23)([O]1CCCC1)[O]1CCCC1.C1CCCO1.C1CCCO1.CC1c2cccc3C(C)=[N](c4c(cccc4C(C)C)C(C)C)[Fe]([N]=1c1c(cccc1C(C)C)C(C)C)([n]23)([O]1CCCC1)[O]1CCCC1.C1CCCO1.C1CCCO1 |
Title of publication | Synthesis and Electronic Structure of Iron Borate Betaine Complexes as a Route to Single-Component Iron Ethylene Oligomerization and Polymerization Catalysts |
Authors of publication | Schaefer, Brian A.; Margulieux, Grant W.; Tiedemann, Margaret A.; Small, Brooke L.; Chirik, Paul J. |
Journal of publication | Organometallics |
Year of publication | 2015 |
Journal volume | 34 |
Journal issue | 23 |
Pages of publication | 5615 |
a | 14.38 ± 0.005 Å |
b | 15.676 ± 0.005 Å |
c | 17.063 ± 0.005 Å |
α | 79.366 ± 0.005° |
β | 71.927 ± 0.005° |
γ | 77.544 ± 0.005° |
Cell volume | 3542 ± 2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0536 |
Residual factor for significantly intense reflections | 0.0511 |
Weighted residual factors for significantly intense reflections | 0.1374 |
Weighted residual factors for all reflections included in the refinement | 0.1391 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/4088094.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.