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Information card for entry 4103693
Preview
| Coordinates | 4103693.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 07081a |
|---|---|
| Formula | C48 H46 F6 Fe N10 O10 S2 |
| Calculated formula | C48 H46 F6 Fe N10 O10 S2 |
| SMILES | C12NC(c3ccc(cc3)OC)=[O][Fe]34([n]5c1cccc5)([n]1c2cccc1)[n]1c(C(NC(c2ccc(cc2)OC)=[O]4)c2[n]3cccc2)cccc1.N#CC.N#CC.O=S(=O)([O-])C(F)(F)F.FC(F)(F)S(=O)(=O)[O-].N#CC.N#CC |
| Title of publication | Olefin Cis-Dihydroxylation with Bio-Inspired Iron Catalysts. Evidence for an FeII/FeIV Catalytic Cycle |
| Authors of publication | Paul D. Oldenburg; Yan Feng; Iweta Pryjomska-Ray; Daniel Ness; Lawrence Que |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 17713 - 17723 |
| a | 11.2171 ± 0.0012 Å |
| b | 11.2665 ± 0.0012 Å |
| c | 11.9035 ± 0.0013 Å |
| α | 88.168 ± 0.002° |
| β | 83.446 ± 0.002° |
| γ | 62.227 ± 0.002° |
| Cell volume | 1322 ± 0.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0746 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1011 |
| Weighted residual factors for all reflections included in the refinement | 0.1092 |
| 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 |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4103693.cif |
| 178782 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/36. |
4103693.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103693.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103693.cif |
| 26726 | 2011-09-24 | ../uploads/cif-deposit/cod/cif Adding structures of 4103693 via cif-deposit CGI script. |
4103693.cif |
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