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Information card for entry 4317149
Preview
| Coordinates | 4317149.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | holssr21 |
|---|---|
| Formula | C39 H40 Cl2 F3 Fe N3 O4.5 S |
| Calculated formula | C39 H40 Cl2 F3 Fe N3 O4.5 S |
| 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 | 14.6868 ± 0.0015 Å |
| b | 16.0815 ± 0.0016 Å |
| c | 32.54 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7685.5 ± 1.3 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 8 |
| 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 | 0.1228 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.0787 |
| Weighted residual factors for all reflections included in the refinement | 0.0979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4317149.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4317149.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4317149.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4317149.cif |
| 10661 | 2011-02-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4317149 via cif-deposit CGI script. |
4317149.cif |
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Users of the data should acknowledge the original authors of the
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