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Information card for entry 4326986
Preview
Coordinates | 4326986.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C35 H31 F3 Fe N7 O5 P S |
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Calculated formula | C35 H31 F3 Fe N7 O5 P S |
SMILES | [Fe]123([O]=C(C)C=C(O1)C)[n]1c([nH]cc1P(c1[n]2c([nH]c1)c1ccccc1)c1[n]3c([nH]c1)c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.N#CC |
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 | 10.8489 ± 0.0003 Å |
b | 12.6264 ± 0.0003 Å |
c | 14.429 ± 0.0004 Å |
α | 87.443 ± 0.002° |
β | 71.223 ± 0.002° |
γ | 89.004 ± 0.002° |
Cell volume | 1869.46 ± 0.09 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 8 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0486 |
Residual factor for significantly intense reflections | 0.0356 |
Weighted residual factors for significantly intense reflections | 0.0797 |
Weighted residual factors for all reflections included in the refinement | 0.0868 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
Diffraction radiation wavelength | 0.7107 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/4326986.html
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