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Information card for entry 4317148
Preview
| Coordinates | 4317148.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | holssr13 |
|---|---|
| Formula | C37 H36 Cl2 F3 Fe N3 O4 S |
| Calculated formula | C37 H36 Cl2 F3 Fe N3 O4 S |
| SMILES | [Fe]12([N](C3CC([N]1=Cc1ccccc1C)CC([N]2=Cc1ccccc1C)C3)=Cc1ccccc1C)Oc1c(Cl)cccc1Cl.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Solution and Structural Characterization of Iron(II) Complexes with Ortho-Halogenated Phenolates: Insights Into Potential Substrate Binding Modes in Hydroquinone Dioxygenases |
| Authors of publication | Sara S. Rocks; William W. Brennessel; Timothy E. Machonkin; Patrick L. Holland |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 10914 - 10929 |
| a | 14.686 ± 0.004 Å |
| b | 16.131 ± 0.004 Å |
| c | 15.192 ± 0.004 Å |
| α | 90° |
| β | 101.686 ± 0.005° |
| γ | 90° |
| Cell volume | 3524.4 ± 1.6 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 8 |
| 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 | 0.1394 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.0985 |
| Weighted residual factors for all reflections included in the refinement | 0.1394 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.963 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4317148.cif |
| 179251 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/71. |
4317148.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4317148.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4317148.cif |
| 10660 | 2011-02-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4317148 via cif-deposit CGI script. |
4317148.cif |
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