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Information card for entry 4081240
Preview
Coordinates | 4081240.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H9 Fe2 O7 P S2 |
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Calculated formula | C14 H9 Fe2 O7 P S2 |
SMILES | [Fe]12([Fe]3([S]1CP(=O)(C[S]23)c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O] |
Title of publication | A Novel [FeFe] Hydrogenase Model with a (SCH2)2P═O Moiety |
Authors of publication | Almazahreh, Laith R.; Apfel, Ulf-Peter; Imhof, Wolfgang; Rudolph, Manfred; Görls, Helmar; Talarmin, Jean; Schollhammer, Philippe; El-khateeb, Mohammad; Weigand, Wolfgang |
Journal of publication | Organometallics |
Year of publication | 2013 |
Journal volume | 32 |
Journal issue | 16 |
Pages of publication | 4523 |
a | 7.3196 ± 0.0004 Å |
b | 9.2393 ± 0.0004 Å |
c | 13.5606 ± 0.0004 Å |
α | 101.279 ± 0.003° |
β | 90.192 ± 0.003° |
γ | 93.73 ± 0.002° |
Cell volume | 897.34 ± 0.07 Å3 |
Cell temperature | 133 ± 2 K |
Ambient diffraction temperature | 133 ± 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 | 0.0632 |
Residual factor for significantly intense reflections | 0.0547 |
Weighted residual factors for significantly intense reflections | 0.1317 |
Weighted residual factors for all reflections included in the refinement | 0.1395 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
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/4081240.html
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