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Information card for entry 4115542
Preview
| Coordinates | 4115542.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [Fe(O2CarTol)2(tmeda)] |
|---|---|
| Formula | C48 H50 Fe N2 O4 |
| Calculated formula | C48 H50 Fe N2 O4 |
| Title of publication | Oxidative N-Dealkylation of a Carboxylate-Bridged Diiron(II) Precursor Complex by Reaction with O2 Affords the Elusive {Fe2(μ-OH)2(μ-O2CR)}3+ Core of Soluble Methane Monooxygenase Hydroxylase |
| Authors of publication | Dongwhan Lee; Stephen J. Lippard |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2001 |
| Journal volume | 123 |
| Pages of publication | 4611 - 4612 |
| a | 12.4478 ± 0.0004 Å |
| b | 19.9561 ± 0.0006 Å |
| c | 17.2865 ± 0.0005 Å |
| α | 90° |
| β | 110.752 ± 0.001° |
| γ | 90° |
| Cell volume | 4015.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 188 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0679 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.0926 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4115542.cif |
| 178926 | 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 4/11/55. |
4115542.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115542.cif |
| 69097 | 2012-12-02 | cif/ Adding structures of 4115542 via cif-deposit CGI script. |
4115542.cif |
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Users of the data should acknowledge the original authors of the
structural data.