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Information card for entry 4338301
Preview
| Coordinates | 4338301.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H32 Cl Fe N5 O5 |
|---|---|
| Calculated formula | C28 H32 Cl Fe N5 O5 |
| SMILES | [Fe]1234([n]5c(C)cccc5C[N]1(Cc1cccc(C)[n]31)Cc1cccc(C)[n]21)[NH2]c1c(cc(cc1)C)O4.Cl(=O)(=O)(=O)[O-] |
| Title of publication | Reactivity of Biomimetic Iron(II)-2-aminophenolate Complexes toward Dioxygen: Mechanistic Investigations on the Oxidative C-C Bond Cleavage of Substituted 2-Aminophenols. |
| Authors of publication | Chakraborty, Biswarup; Bhunya, Sourav; Paul, Ankan; Paine, Tapan Kanti |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 10 |
| Pages of publication | 4899 - 4912 |
| a | 17.034 ± 0.007 Å |
| b | 9.392 ± 0.004 Å |
| c | 19.457 ± 0.011 Å |
| α | 90° |
| β | 114.958 ± 0.01° |
| γ | 90° |
| Cell volume | 2822 ± 2 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1242 |
| Residual factor for significantly intense reflections | 0.0736 |
| Weighted residual factors for significantly intense reflections | 0.1922 |
| Weighted residual factors for all reflections included in the refinement | 0.244 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4338301.cif |
| 179486 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/83. |
4338301.cif |
| 115697 | 2014-06-05 | cif/ Updating files of 4338301, 4338302 Original log message: Adding full bibliography for 4338301--4338302.cif. |
4338301.cif |
| 112633 | 2014-05-03 | cif/ Adding structures of 4338301 via cif-deposit CGI script. |
4338301.cif |
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