Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7052214
Preview
Coordinates | 7052214.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Compound X |
---|---|
Formula | C11 H11 Fe2 N O7 S2 |
Calculated formula | C11 H11 Fe2 N O7 S2 |
SMILES | C(#[O])[Fe]12(C#[O])(C#[O])[S]3CN(C[S]1[Fe]23(C#[O])(C#[O])C#[O])CCOC |
Title of publication | Electrochemical and theoretical investigations of the reduction of [Fe2(CO)5L{µ-SCH2XCH2S}] complexes related to [FeFe] hydrogenase |
Authors of publication | Capon, Jean-François; Ezzaher, Salah; Gloaguen, Frédéric; Pétillon, François Y.; Schollhammer, Philippe; Talarmin, Jean; Davin, Thomas J.; McGrady, John E.; Muir, Kenneth W. |
Journal of publication | New Journal of Chemistry |
Year of publication | 2007 |
Journal volume | 31 |
Journal issue | 12 |
Pages of publication | 2052 |
a | 7.4291 ± 0.0004 Å |
b | 9.8933 ± 0.0006 Å |
c | 11.8779 ± 0.0007 Å |
α | 73.116 ± 0.003° |
β | 78.757 ± 0.003° |
γ | 86.088 ± 0.004° |
Cell volume | 819.28 ± 0.08 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 | 0.0386 |
Residual factor for significantly intense reflections | 0.0299 |
Weighted residual factors for significantly intense reflections | 0.0747 |
Weighted residual factors for all reflections included in the refinement | 0.0799 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
Diffraction radiation probe | x-ray |
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/7052214.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.