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Information card for entry 4326988
Preview
Coordinates | 4326988.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C42 H35 Cl8 F6 Fe N6 O5 P S |
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Calculated formula | C42 H35 Cl8 F6 Fe N6 O5 P S |
SMILES | [Fe]123([O]=C(C=C(O1)C(F)(F)F)c1ccccc1)[n]1c([nH]cc1P(c1[n]2c([nH]c1)c1ccccc1)c1[n]3c([nH]c1)c1ccccc1)c1ccccc1.ClCCl.ClCCl.ClCCl.ClCCl.S(=O)(=O)([O-])C(F)(F)F |
Title of publication | Synthesis and Characterization of Fe(II) β-Diketonato Complexes with Relevance to Acetylacetone Dioxygenase: Insights into the Electronic Properties of the 3-Histidine Facial Triad |
Authors of publication | Heaweon Park; Jacob S. Baus; Sergey V. Lindeman; Adam T. Fiedler |
Journal of publication | Inorganic Chemistry |
Year of publication | 2011 |
Journal volume | 50 |
Pages of publication | 11978 - 11989 |
a | 11.4327 ± 0.0003 Å |
b | 12.833 ± 0.0002 Å |
c | 17.9561 ± 0.0003 Å |
α | 85.0393 ± 0.0015° |
β | 78.0672 ± 0.0017° |
γ | 83.3042 ± 0.0017° |
Cell volume | 2554.66 ± 0.09 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 9 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0671 |
Residual factor for significantly intense reflections | 0.063 |
Weighted residual factors for significantly intense reflections | 0.1744 |
Weighted residual factors for all reflections included in the refinement | 0.181 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4326988.html
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