Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7017769
Preview
Coordinates | 7017769.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H38 Fe2 Na2 O10 S2 |
---|---|
Calculated formula | C28 H38 Fe2 Na2 O10 S2 |
SMILES | [Fe]123([Fe]([S]2c2c(S1)cccc2)(C3=O)(C#[O])(C#[O])C#[O])(C#[O])C#[O].[O](CC)(CC)[Na][O](CC)CC.[O]1(CCCC1)[Na][O](CC)CC |
Title of publication | Isolation, observation, and computational modeling of proposed intermediates in catalytic proton reductions with the hydrogenase mimic Fe2(CO)6S2C6H4. |
Authors of publication | Wright, Robert J.; Zhang, Wei; Yang, Xinzheng; Fasulo, Meg; Tilley, T. Don |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2012 |
Journal volume | 41 |
Journal issue | 1 |
Pages of publication | 73 - 82 |
a | 10.7725 ± 0.0003 Å |
b | 11.7419 ± 0.0004 Å |
c | 16.7312 ± 0.0004 Å |
α | 70.432 ± 0.002° |
β | 73.72 ± 0.002° |
γ | 63.376 ± 0.002° |
Cell volume | 1761.22 ± 0.09 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1113 |
Residual factor for significantly intense reflections | 0.092 |
Weighted residual factors for significantly intense reflections | 0.2651 |
Weighted residual factors for all reflections included in the refinement | 0.2988 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.229 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/7017769.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.