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CIF Information Card
Information card for 4111473
4111472 << 4111473 >> 4111474Preview
|
Coordinates |
4111473.cif |
Structure parameters
| Common name | 040038 |
| Formula | - C22 H39 F3 Fe N4 O4 S2 - |
| Calculated formula | - C21.9985 H39 F3 Fe N4 O4 S1.9985 - |
| Title of publication | Synthesis, Structure Determination, and Spectroscopic/Computational Characterization of a Series of Fe(II)-Thiolate Model Complexes: Implications for Fe-S Bonding in Superoxide Reductases |
| Authors of publication | Adam T. Fiedler; Heather L. Halfen; Jason A. Halfen; Thomas C. Brunold |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| Journal volume | 127 |
| Pages of publication | 1675 - 1689 |
| a | 17.952 ± 0.002 Å |
| b | 16.829 ± 0.002 Å |
| c | 17.932 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5417.5 ± 1.1 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 7 |
| Hermann-Mauguin symmetry space group | P n a 21 |
| Hall symmetry space group | P 2c -2n |
| Residual factor for all reflections | 0.0767 |
| Residual factor for observed reflections | 0.0543 |
| Weighted residual factors for the observed reflections | 0.1165 |
| Weighted residual factors for all reflections included in the refinement | 0.1276 |
| Goodness-of-fit parameter for observed reflections | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |