Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4068291
Preview
Coordinates | 4068291.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C99 H93 B F20 N2 O Th |
---|---|
Calculated formula | C85 H77 B F20 N2 O Th |
SMILES | [Th]12([O]3c4c(N1c1c(cccc1C(C)C)C(C)C)cc(cc4C(c1cc(cc(N2c2c(cccc2C(C)C)C(C)C)c31)C(C)(C)C)(C)C)C(C)(C)C)(Cc1ccccc1).c1ccc(cc1)C.Fc1c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F |
Title of publication | Cationic Thorium Alkyl Complexes of Rigid NON- and NNN-Donor Ligands: π-Arene Coordination as a Persistent Structural Motif |
Authors of publication | Cruz, Carlos A.; Emslie, David J. H.; Robertson, Craig M.; Harrington, Laura E.; Jenkins, Hilary A.; Britten, James F. |
Journal of publication | Organometallics |
Year of publication | 2009 |
Journal volume | 28 |
Journal issue | 6 |
Pages of publication | 1891 |
a | 47.788 ± 0.003 Å |
b | 15.08 ± 0.0008 Å |
c | 27.0268 ± 0.0015 Å |
α | 90° |
β | 121.873 ± 0.001° |
γ | 90° |
Cell volume | 16540 ± 1.7 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 7 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0636 |
Residual factor for significantly intense reflections | 0.0396 |
Weighted residual factors for significantly intense reflections | 0.0912 |
Weighted residual factors for all reflections included in the refinement | 0.0984 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
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/4068291.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.