Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4086199
Preview
Coordinates | 4086199.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C8 H4 Cl Fe2 O7 P S |
---|---|
Calculated formula | C8 H4 Cl Fe2 O7 P S |
SMILES | [Fe]12([Fe]3([S]1CCO[P]23Cl)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O] |
Title of publication | Synthesis, Structure, and Electrocatalysis of Butterfly [Fe2SP] Cluster Complexes Relevant to [FeFe]-Hydrogenases |
Authors of publication | Song, Li-Cheng; Gu, Zhen-Chao; Zhang, Wei-Wei; Li, Qian-Li; Wang, Yong-Xiang; Wang, Hong-Fa |
Journal of publication | Organometallics |
Year of publication | 2015 |
Journal volume | 34 |
Journal issue | 16 |
Pages of publication | 4147 |
a | 9.4325 ± 0.0019 Å |
b | 9.849 ± 0.002 Å |
c | 15.54 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1443.7 ± 0.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 7 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0385 |
Residual factor for significantly intense reflections | 0.0289 |
Weighted residual factors for significantly intense reflections | 0.046 |
Weighted residual factors for all reflections included in the refinement | 0.0487 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
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/4086199.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.