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Information card for entry 4114690
Preview
| Coordinates | 4114690.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 00309 |
|---|---|
| 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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