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Information card for entry 4345652
Preview
| Coordinates | 4345652.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H30 Br3 Fe N7 O |
|---|---|
| Calculated formula | C36 H30 Br3 Fe N7 O |
| SMILES | Brc1c2n([Fe]34(O)[N](C2)(Cc2n3c(cc2Br)/C=[NH+]/c2ccccc2)Cc2n4c(cc2Br)/C=N/c2ccccc2)c(c1)/C=[NH+]/c1ccccc1 |
| Title of publication | Tuning the Fe(II/III) Redox Potential in Nonheme Fe(II)-Hydroxo Complexes through Primary and Secondary Coordination Sphere Modifications. |
| Authors of publication | Gordon, Zachary; Drummond, Michael J.; Matson, Ellen M.; Bogart, Justin A.; Schelter, Eric J.; Lord, Richard L.; Fout, Alison R. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2017 |
| Journal volume | 56 |
| Journal issue | 9 |
| Pages of publication | 4852 - 4863 |
| a | 12.7341 ± 0.0007 Å |
| b | 16.2049 ± 0.0008 Å |
| c | 16.4602 ± 0.0008 Å |
| α | 90° |
| β | 92.915 ± 0.002° |
| γ | 90° |
| Cell volume | 3392.2 ± 0.3 Å3 |
| Cell temperature | 100.01 K |
| Ambient diffraction temperature | 100.01 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 | 0.0371 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for significantly intense reflections | 0.0634 |
| Weighted residual factors for all reflections included in the refinement | 0.0691 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0834 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4345652.cif |
| 196127 | 2017-05-05 | cif/ Updating files of 4345651, 4345652, 4345653, 4345654, 4345655, 4345656 Original log message: Adding full bibliography for 4345651--4345656.cif. |
4345652.cif |
| 195309 | 2017-04-11 | cif/ Adding structures of 4345651, 4345652, 4345653, 4345654, 4345655, 4345656 via cif-deposit CGI script. |
4345652.cif |
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Users of the data should acknowledge the original authors of the
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