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Information card for entry 4338302
Preview
| Coordinates | 4338302.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H70 B Fe N5 O2 |
|---|---|
| Calculated formula | C60 H70 B Fe N5 O2 |
| SMILES | [Fe]1234([n]5c(C[N]1(Cc1[n]3c(ccc1)C)Cc1[n]2c(C)ccc1)cccc5C)[NH2]c1cc(cc(c1O4)C(C)(C)C)C(C)(C)C.c1([B-](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1.OC |
| 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 | 22.532 ± 0.003 Å |
| b | 10.9637 ± 0.0015 Å |
| c | 22.47 ± 0.003 Å |
| α | 90° |
| β | 108.98 ± 0.004° |
| γ | 90° |
| Cell volume | 5249.1 ± 1.2 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0634 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.1368 |
| Weighted residual factors for all reflections included in the refinement | 0.1477 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| 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. |
4338302.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. |
4338302.cif |
| 115697 | 2014-06-05 | cif/ Updating files of 4338301, 4338302 Original log message: Adding full bibliography for 4338301--4338302.cif. |
4338302.cif |
| 112634 | 2014-05-03 | cif/ Adding structures of 4338302 via cif-deposit CGI script. |
4338302.cif |
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