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Information card for entry 1513596
Preview
| Coordinates | 1513596.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H26 F6 Fe N4 O6 S2 |
|---|---|
| Calculated formula | C17 H26 F6 Fe N4 O6 S2 |
| SMILES | [Fe]123(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[n]4c(C)cccc4C[N]41CC[N]3(CC[N]2(CC4)C)C |
| Title of publication | Fe(6-Me-PyTACN)-catalyzed, one-pot oxidative cleavage of methyl oleate and oleic acid into carboxylic acids with H2O2 and NaIO4 |
| Authors of publication | Spannring, Peter; Prat, Irene; Costas, Miquel; Lutz, Martin; Bruijnincx, Pieter C. A.; Weckhuysen, Bert. M.; Klein Gebbink, Robertus J. M. |
| Journal of publication | Catalysis Science & Technology |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 3 |
| Pages of publication | 708 |
| a | 8.9413 ± 0.0006 Å |
| b | 15.7005 ± 0.001 Å |
| c | 17.7436 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2490.9 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.029 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for significantly intense reflections | 0.0559 |
| Weighted residual factors for all reflections included in the refinement | 0.0576 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513596.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513596.cif |
| 105078 | 2014-03-11 | cif/ Adding structures of 1513596 via cif-deposit CGI script. |
1513596.cif |
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Users of the data should acknowledge the original authors of the
structural data.