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Information card for entry 4106507
Preview
Coordinates | 4106507.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | cis-beta iron(II)(BQCN) triflate monoacetonitrile |
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Chemical name | cis-beta-Fe(II)(C~26~H~28~N~4~)(CF~3~SO~3~)~2~(CH~3~CN) |
Formula | C30 H31 F6 Fe N5 O6 S2 |
Calculated formula | C30 H31 F6 Fe N5 O6 S2 |
SMILES | [Fe]123([N]([C@H]4CCCC[C@@H]4[N]3(c3cccc4c3[n]1ccc4)C)(c1cccc3c1[n]2ccc3)C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C(#N)C.[Fe]123([N]([C@@H]4CCCC[C@H]4[N]3(c3cccc4c3[n]1ccc4)C)(c1cccc3c1[n]2ccc3)C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C(#N)C |
Title of publication | Ligand Topology Effect on the Reactivity of a Mononuclear Nonheme Iron(IV)-Oxo Complex in Oxygenation Reactions |
Authors of publication | Seungwoo Hong; Yong-Min Lee; Kyung-Bin Cho; Karuppasamy Sundaravel; Jaeheung Cho; Myoung Jin Kim; Woonsup Shin; Wonwoo Nam |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 11876 - 11879 |
a | 11.0504 ± 0.0012 Å |
b | 12.5528 ± 0.0014 Å |
c | 24.338 ± 0.003 Å |
α | 90° |
β | 93.989 ± 0.002° |
γ | 90° |
Cell volume | 3367.8 ± 0.7 Å3 |
Cell temperature | 170 ± 2 K |
Ambient diffraction temperature | 170 ± 2 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 | 0.068 |
Residual factor for significantly intense reflections | 0.0425 |
Weighted residual factors for significantly intense reflections | 0.0888 |
Weighted residual factors for all reflections included in the refinement | 0.0934 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.869 |
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/4106507.html
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