Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2105317
Preview
Coordinates | 2105317.cif |
---|---|
Structure factors | 2105317.hkl |
Original IUCr paper | HTML |
Formula | C40 H26 F6 I4 N6 O6 S2 Zn |
---|---|
Calculated formula | C40 H26 F6 I4 N6 O6 S2 Zn |
SMILES | Ic1ccc([N]2[Zn]345([n]6c(C=[N]3c3ccc(I)cc3)cccc6C=2)[N](c2ccc(I)cc2)=Cc2[n]4c(ccc2)C=[N]5c2ccc(I)cc2)cc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
Title of publication | Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine Zn^II^ complexes |
Authors of publication | Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; van der Lee, Arie |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2013 |
Journal volume | 69 |
Journal issue | 1 |
Pages of publication | 43 - 54 |
a | 13.3328 ± 0.0009 Å |
b | 14.3957 ± 0.0009 Å |
c | 14.6008 ± 0.0009 Å |
α | 95.972 ± 0.005° |
β | 110.04 ± 0.006° |
γ | 99.907 ± 0.005° |
Cell volume | 2552.9 ± 0.3 Å3 |
Cell temperature | 175 K |
Ambient diffraction temperature | 175 K |
Number of distinct elements | 8 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.2384 |
Residual factor for significantly intense reflections | 0.0964 |
Weighted residual factors for all reflections | 0.1667 |
Weighted residual factors for significantly intense reflections | 0.0828 |
Weighted residual factors for all reflections included in the refinement | 0.0828 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0049 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2105317.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.