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Information card for entry 4317153
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Coordinates | 4317153.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | holssr23 |
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Formula | C38 H40 F3 Fe N3 O4 S |
Calculated formula | C38 H40 F3 Fe N3 O4 S |
SMILES | [Fe]12([N](C3CC([N]1=Cc1ccccc1C)CC([N]2=Cc1ccccc1C)C3)=Cc1ccccc1C)Oc1ccccc1C.S(=O)(=O)([O-])C(F)(F)F |
Title of publication | Solution and Structural Characterization of Iron(II) Complexes with Ortho-Halogenated Phenolates: Insights Into Potential Substrate Binding Modes in Hydroquinone Dioxygenases |
Authors of publication | Sara S. Rocks; William W. Brennessel; Timothy E. Machonkin; Patrick L. Holland |
Journal of publication | Inorganic Chemistry |
Year of publication | 2010 |
Journal volume | 49 |
Pages of publication | 10914 - 10929 |
a | 12.5196 ± 0.0015 Å |
b | 18.836 ± 0.002 Å |
c | 15.5583 ± 0.0019 Å |
α | 90° |
β | 108.099 ± 0.002° |
γ | 90° |
Cell volume | 3487.4 ± 0.7 Å3 |
Cell temperature | 100 ± 0.1 K |
Ambient diffraction temperature | 100 ± 0.1 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1376 |
Residual factor for significantly intense reflections | 0.0582 |
Weighted residual factors for significantly intense reflections | 0.0897 |
Weighted residual factors for all reflections included in the refinement | 0.112 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
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/4317153.html
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