Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4000003
Preview
Coordinates | 4000003.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H17 F5 Fe |
---|---|
Calculated formula | C24 H17 F5 Fe |
SMILES | Fc1c(F)c(F)c(c(c1[c]12[cH]3[cH]4[Fe]5678923([cH]1[cH]45)[c]1(C)[cH]6[c]8([cH]9[c]71C)c1ccccc1)F)F |
Title of publication | π-Stacking between Pentafluorophenyl and Phenyl Groups as a Controlling Feature of Intra- and Intermolecular Crystal Structure Motifs in Substituted Ferrocenes. Observation of Unexpected Face-to-Face Stacking between Pentafluorophenyl Rings |
Authors of publication | Blanchard, Mélanie D.; Hughes, Russell P.; Concolino, Thomas E.; Rheingold, Arnold L. |
Journal of publication | Chemistry of Materials |
Year of publication | 2000 |
Journal volume | 12 |
Journal issue | 6 |
Pages of publication | 1604 - 1610 |
a | 7.5442 ± 0.0014 Å |
b | 10.5836 ± 0.0021 Å |
c | 12.1279 ± 0.0023 Å |
α | 86.346 ± 0.004° |
β | 83.046 ± 0.004° |
γ | 73.886 ± 0.003° |
Cell volume | 923 ± 0.5 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0911 |
Residual factor for significantly intense reflections | 0.0565 |
Weighted residual factors for significantly intense reflections | 0.1336 |
Weighted residual factors for all reflections included in the refinement | 0.1557 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.974 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Duplicate of | 4000001 |
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/4000003.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.