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Information card for entry 4109109
Preview
| Coordinates | 4109109.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H31 Cl4 Fe N4 O5 |
|---|---|
| Calculated formula | C25 H31 Cl4 Fe N4 O5 |
| SMILES | [Fe]123([OH2])(OC(=O)CC(c4[n]1c(cn4CC)C(C)C)c1n(cc([n]21)C(C)C)CC)Oc1c(O3)c(Cl)c(Cl)c(Cl)c1Cl |
| Title of publication | Modeling the 2-His-1-Carboxylate Facial Triad: Iron-Catecholato Complexes as Structural and Functional Models of the Extradiol Cleaving Dioxygenases |
| Authors of publication | Pieter C. A. Bruijnincx; Martin Lutz; Anthony L. Spek; Wilfred R. Hagen; Bert M. Weckhuysen; Gerard van Koten; Robertus J. M. Klein Gebbink |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 2275 - 2286 |
| a | 13.5894 ± 0.0003 Å |
| b | 12.7606 ± 0.0004 Å |
| c | 18.803 ± 0.0005 Å |
| α | 90° |
| β | 117.84 ± 0.0017° |
| γ | 90° |
| Cell volume | 2883.21 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0637 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0832 |
| Weighted residual factors for all reflections included in the refinement | 0.0947 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| 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. |
4109109.cif |
| 178837 | 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 4/10/91. |
4109109.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109109.cif |
| 57863 | 2012-05-23 | cif/ Adding structures of 4109109 via cif-deposit CGI script. |
4109109.cif |
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Users of the data should acknowledge the original authors of the
structural data.