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Information card for entry 4118277
Preview
Coordinates | 4118277.cif |
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Original paper (by DOI) | HTML |
Common name | iron(II) TBC triflate |
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Formula | C46 H57 F6 Fe N7 O6 S2 |
Calculated formula | C46 H57 F6 Fe N7 O6 S2 |
SMILES | [Fe]123([N]4(Cc5ccccc5)CC[N]1(CCC[N]2(CC[N]3(CCC4)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)[N]#CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC.N#CC |
Title of publication | [FeIV=O(TBC)(CH3CN)]2+: Comparative Reactivity of Iron(IV)-Oxo Species with Constrained Equatorial Cyclam Ligation |
Authors of publication | Samuel A. Wilson; Junying Chen; Seungwoo Hong; Yong-Min Lee; Martin Clémancey; Ricardo Garcia-Serres; Takashi Nomura; Takashi Ogura; Jean-Marc Latour; Britt Hedman; Keith O. Hodgson; Wonwoo Nam; Edward I. Solomon |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2012 |
Journal volume | 134 |
Pages of publication | 11791 - 11806 |
a | 12.1461 ± 0.0018 Å |
b | 13.876 ± 0.002 Å |
c | 17.131 ± 0.003 Å |
α | 67.041 ± 0.008° |
β | 72.676 ± 0.009° |
γ | 67.039 ± 0.008° |
Cell volume | 2411.5 ± 0.7 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.2378 |
Residual factor for significantly intense reflections | 0.0803 |
Weighted residual factors for significantly intense reflections | 0.205 |
Weighted residual factors for all reflections included in the refinement | 0.3209 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.15 |
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/4118277.html
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structural data.