Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4325342
Preview
Coordinates | 4325342.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H19 Fe I N O3 P |
---|---|
Calculated formula | C25 H19 Fe I N O3 P |
SMILES | I[Fe]1([P](c3ccccc3)(c3ccccc3)c3ccccc3)(Oc2[n]1cccc2)(C#[O])C#[O] |
Title of publication | Synthesis and Characterization of a Series of Model Complexes of the Active Site of [Fe]-Hydrogenase (Hmd) |
Authors of publication | Dafa Chen; Annegret Ahrens-Botzong; Volker Schünemann; Rosario Scopelliti; Xile Hu |
Journal of publication | Inorganic Chemistry |
Year of publication | 2011 |
Journal volume | 50 |
Pages of publication | 5249 - 5257 |
a | 14.018 ± 0.0004 Å |
b | 8.8 ± 0.0002 Å |
c | 19.9447 ± 0.0005 Å |
α | 90° |
β | 107.747 ± 0.003° |
γ | 90° |
Cell volume | 2343.26 ± 0.11 Å3 |
Cell temperature | 140 ± 2 K |
Ambient diffraction temperature | 140 ± 2 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0285 |
Residual factor for significantly intense reflections | 0.0202 |
Weighted residual factors for significantly intense reflections | 0.0432 |
Weighted residual factors for all reflections included in the refinement | 0.0451 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
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/4325342.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.