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Information card for entry 4344442
Preview
| Coordinates | 4344442.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C51 H43 B Fe N6 O2 |
|---|---|
| Calculated formula | C51 H43 B Fe N6 O2 |
| SMILES | [Fe]123([O]=C4CCCCC4O1)[n]1n(c(cc1c1ccccc1)c1ccccc1)[BH](n1c(c4ccccc4)cc(c4ccccc4)[n]21)n1c(c2ccccc2)cc(c2ccccc2)[n]31 |
| Title of publication | Aliphatic C-C Bond Cleavage of α-Hydroxy Ketones by Non-Heme Iron(II) Complexes: Mechanistic Insight into the Reaction Catalyzed by 2,4'-Dihydroxyacetophenone Dioxygenase. |
| Authors of publication | Rahaman, Rubina; Paria, Sayantan; Paine, Tapan Kanti |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 22 |
| Pages of publication | 10576 - 10586 |
| a | 14.4853 ± 0.0007 Å |
| b | 19.0581 ± 0.0009 Å |
| c | 16.9739 ± 0.0008 Å |
| α | 90° |
| β | 111.307 ± 0.002° |
| γ | 90° |
| Cell volume | 4365.6 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0669 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.142 |
| Weighted residual factors for all reflections included in the refinement | 0.1532 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| 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. |
4344442.cif |
| 170794 | 2015-12-06 | cif/ Updating files of 4344442 Original log message: Adding full bibliography for 4344442.cif. |
4344442.cif |
| 170028 | 2015-11-06 | cif/ Adding structures of 4344442 via cif-deposit CGI script. |
4344442.cif |
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Users of the data should acknowledge the original authors of the
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