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Information card for entry 7005864
Preview
Coordinates | 7005864.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C34 H32 Fe2 O4 P2 S2 |
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Calculated formula | C34 H32 Fe2 O4 P2 S2 |
SMILES | [Fe]123([Fe]4([S]2CCC[S]34)(C#[O])(C#[O])C#[O])([P](CCC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O] |
Title of publication | Models of the iron-only hydrogenase: structural studies of chelating diphosphine complexes [Fe2(CO)4(micro-pdt)(kappa2P,P'-diphosphine)]. |
Authors of publication | Adam, Fatima I.; Hogarth, Graeme; Richards, Idris; Sanchez, Benjamin E. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2007 |
Journal issue | 24 |
Pages of publication | 2495 - 2498 |
a | 10.4973 ± 0.0008 Å |
b | 11.105 ± 0.0008 Å |
c | 16.5294 ± 0.0012 Å |
α | 73.689 ± 0.001° |
β | 84.67 ± 0.001° |
γ | 61.833 ± 0.001° |
Cell volume | 1628.5 ± 0.2 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.0306 |
Residual factor for significantly intense reflections | 0.0273 |
Weighted residual factors for significantly intense reflections | 0.0675 |
Weighted residual factors for all reflections included in the refinement | 0.0694 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7005864.html
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Users of the data should acknowledge the original authors of the
structural data.