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Information card for entry 4114690
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Coordinates | 4114690.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 00309 |
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Formula | C20 H26 F6 Fe N4 O6 S2 |
Calculated formula | C20 H26 F6 Fe N4 O6 S2 |
SMILES | Cc1cccc2[n]1[Fe]13([n]4c(C)cccc4C[N]3(CC[N]1(C2)C)C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F |
Title of publication | Olefin Cis-Dihydroxylation versus Epoxidation by Non-Heme Iron Catalysts: Two Faces of an FeIII-OOH Coin |
Authors of publication | Kui Chen; Miquel Costas; Jinheung Kim; Adrianne K. Tipton; Lawrence Que |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2002 |
Journal volume | 124 |
Pages of publication | 3026 - 3035 |
a | 17.232 ± 0.002 Å |
b | 9.54 ± 0.001 Å |
c | 18.263 ± 0.002 Å |
α | 90° |
β | 117.312 ± 0.002° |
γ | 90° |
Cell volume | 2667.6 ± 0.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 7 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0597 |
Residual factor for significantly intense reflections | 0.0369 |
Weighted residual factors for significantly intense reflections | 0.0919 |
Weighted residual factors for all reflections included in the refinement | 0.0991 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
198632 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
4114690.cif |
178917 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/46. |
4114690.cif |
120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114690.cif |
68031 | 2012-10-15 | cif/ Adding structures of 4114690 via cif-deposit CGI script. |
4114690.cif |
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Users of the data should acknowledge the original authors of the
structural data.