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Information card for entry 4082716
Preview
Coordinates | 4082716.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C11 H8 Fe3 O7 S4 |
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Calculated formula | C11 H8 Fe3 O7 S4 |
SMILES | [Fe]12([Fe]345([Fe]6([S]4CC[S]56)(C#[O])(C#[O])C#[O])([S]1CC[S]23)C#[O])(C#[O])(C#[O])C#[O] |
Title of publication | Bioinspired Hydrogenase Models: The Mixed-Valence Triiron Complex [Fe3(CO)7(μ-edt)2] and Phosphine Derivatives [Fe3(CO)7-x (PPh3) x (μ-edt)2] (x = 1, 2) and [Fe3(CO)5(κ(2)-diphosphine)(μ-edt)2] as Proton Reduction Catalysts. |
Authors of publication | Rahaman, Ahibur; Ghosh, Shishir; Unwin, David G.; Basak-Modi, Sucharita; Holt, Katherine B.; Kabir, Shariff E.; Nordlander, Ebbe; Richmond, Michael G.; Hogarth, Graeme |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 6 |
Pages of publication | 1356 - 1366 |
a | 6.4228 ± 0.0014 Å |
b | 8.2906 ± 0.0018 Å |
c | 18.331 ± 0.004 Å |
α | 77.541 ± 0.003° |
β | 83.384 ± 0.003° |
γ | 68.854 ± 0.003° |
Cell volume | 888.2 ± 0.3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.048 |
Residual factor for significantly intense reflections | 0.0417 |
Weighted residual factors for significantly intense reflections | 0.1248 |
Weighted residual factors for all reflections included in the refinement | 0.1411 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
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/4082716.html
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Users of the data should acknowledge the original authors of the
structural data.