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Information card for entry 4327619
Preview
| Coordinates | 4327619.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C76 H130 Fe6 N2 O28 |
|---|---|
| Calculated formula | C76 H130 Fe6 N2 O28 |
| SMILES | [Fe]1234([O]5[Fe]678([O]9[Fe]%10%11([O]5[Fe]5%12([O]1[Fe]1([O]=C(O2)C(C)(C)C)(OC(=[O]5)C(C)(C)C)([O]=C(O%12)C(C)(C)C)[O]=C(O1)C(C)(C)C)([O]=C(O3)C(C)(C)C)OC(=[O]%10)C(C)(C)C)([O]=C(O6)C(C)(C)C)OC(=[O][Fe]9([O]=C(O7)C(C)(C)C)(OC(=[O]8)C(C)(C)C)([O]=C(O%11)C(C)(C)C)[n]1c(ccc(c1)CC)C)C(C)(C)C)[O]=C(O4)C(C)(C)C)[n]1c(ccc(c1)CC)C |
| Title of publication | Synthesis, Characterization, and Reactivity of Ferrous and Ferric Oxo/Peroxo Pivalate Complexes in Relation to Gif-Type Oxygenation of Substrates |
| Authors of publication | Remle Çelenligil-Çetin; Richard J. Staples; Pericles Stavropoulos |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2000 |
| Journal volume | 39 |
| Pages of publication | 5838 - 5846 |
| a | 16.3537 ± 0.0002 Å |
| b | 23.0716 ± 0.0002 Å |
| c | 26.5332 ± 0.0003 Å |
| α | 90° |
| β | 101.27 ± 0.001° |
| γ | 90° |
| Cell volume | 9818.09 ± 0.19 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0771 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.118 |
| Weighted residual factors for all reflections included in the refinement | 0.1357 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4327619.cif |
| 179379 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/76. |
4327619.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4327619.cif |
| 61451 | 2012-07-04 | cif/ Adding structures of 4327619 via cif-deposit CGI script. |
4327619.cif |
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Users of the data should acknowledge the original authors of the
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