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Information card for entry 7005865
Preview
Coordinates | 7005865.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C48 H45 Fe2 O4 P3 S2 |
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Calculated formula | C48 H45 Fe2 O4 P3 S2 |
SMILES | [Fe]12([Fe]34([P](CC(C[P]3(c3ccccc3)c3ccccc3)(CP(c3ccccc3)c3ccccc3)C)(c3ccccc3)c3ccccc3)([S]1CCC[S]24)C#[O])(C#[O])(C#[O])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 | 23.707 ± 0.002 Å |
b | 16.7698 ± 0.0014 Å |
c | 11.2147 ± 0.001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4458.5 ± 0.7 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 6 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0726 |
Residual factor for significantly intense reflections | 0.0447 |
Weighted residual factors for significantly intense reflections | 0.0716 |
Weighted residual factors for all reflections included in the refinement | 0.0764 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.937 |
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/7005865.html
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