Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1516677
Preview
Coordinates | 1516677.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C27 H30 Cl Fe N4 O2 S |
---|---|
Calculated formula | C27 H30 Cl Fe N4 O2 S |
SMILES | [Fe](N=O)(N=O)(Sc1ccc(cc1)Cl)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
Title of publication | Hammett correlations as test of mechanism of CO-induced disulfide elimination from dinitrosyl iron complexes |
Authors of publication | Pulukkody, Randara; Kyran, Samuel J.; Drummond, Michael J.; Hsieh, Chung-Hung; Darensbourg, Donald J.; Darensbourg, Marcetta Y. |
Journal of publication | Chemical Science |
Year of publication | 2014 |
Journal volume | 5 |
Journal issue | 10 |
Pages of publication | 3795 |
a | 12.028 ± 0.003 Å |
b | 14.71 ± 0.003 Å |
c | 16.167 ± 0.004 Å |
α | 90° |
β | 104.944 ± 0.003° |
γ | 90° |
Cell volume | 2763.7 ± 1.1 Å3 |
Cell temperature | 110 ± 2 K |
Ambient diffraction temperature | 110 ± 2 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.079 |
Residual factor for significantly intense reflections | 0.0419 |
Weighted residual factors for significantly intense reflections | 0.0942 |
Weighted residual factors for all reflections included in the refinement | 0.1109 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
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/1516677.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.