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Information card for entry 4121912
Preview
| Coordinates | 4121912.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C61 H67 F6 Fe N5 O11 S4 |
|---|---|
| Calculated formula | C61 H67 F6 Fe N5 O11 S4 |
| SMILES | c1cc2[n]3[Fe]([O]4CCCC4)(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)([NH]4[C@@H]([C@@H](c5ccccc5)[NH+](S(=O)(=O)c5ccc(cc5)C(C)(C)C)[C@H]4c3c1)c1ccccc1)[NH]1[C@H]2[NH+](S(=O)(=O)c2ccc(cc2)C(C)(C)C)[C@@H]([C@H]1c1ccccc1)c1ccccc1 |
| Title of publication | Dehydrogenative α-Oxygenation of Ethers with an Iron Catalyst. |
| Authors of publication | Gonzalez-de-Castro, Angela; Robertson, Craig M.; Xiao, Jianliang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 23 |
| Pages of publication | 8350 - 8360 |
| a | 10.984 ± 0.0008 Å |
| b | 10.984 ± 0.0008 Å |
| c | 52.464 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6329.7 ± 0.8 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 7 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0411 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.0985 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.186 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179021 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/19. |
4121912.cif |
| 119160 | 2014-07-05 | cif/ Updating files of 4121911, 4121912, 4121913, 4121914 Original log message: Adding full bibliography for 4121911--4121914.cif. |
4121912.cif |
| 114918 | 2014-05-30 | cif/ Adding structures of 4121912 via cif-deposit CGI script. |
4121912.cif |
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Users of the data should acknowledge the original authors of the
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