Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4323708
Preview
Coordinates | 4323708.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | F-[3.1.1]-cryptand x NaCF3SO3 |
---|---|
Formula | C25 H30 F5 N2 Na O6 S |
Calculated formula | C25 H30 F5 N2 Na O6 S |
SMILES | [Na]12345([F]c6c7cccc6CN6Cc8c([F]1)c(ccc8)C[N]5(C7)CC[O]4CC[O]3CC[O]2CC6)OS(=O)(=O)C(F)(F)F |
Title of publication | The Coordination Chemistry of Fluorocarbons: Difluoro-m-cyclophane-Based Fluorocryptands and Their Group I and II Metal Ion Complexes |
Authors of publication | Herbert Plenio; Jörg Hermann; Ralph Diodone |
Journal of publication | Inorganic Chemistry |
Year of publication | 1997 |
Journal volume | 36 |
Pages of publication | 5722 - 5729 |
a | 9.439 ± 0.002 Å |
b | 20.388 ± 0.004 Å |
c | 28.308 ± 0.006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5448 ± 2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 7 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.1291 |
Residual factor for significantly intense reflections | 0.0845 |
Weighted residual factors for all reflections | 0.3055 |
Weighted residual factors for significantly intense reflections | 0.2428 |
Goodness-of-fit parameter for all reflections | 1.103 |
Goodness-of-fit parameter for significantly intense reflections | 1.18 |
Diffraction radiation wavelength | 0.71069 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/4323708.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.