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Information card for entry 4327613
Preview
| Coordinates | 4327613.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C70 H128 Fe6 O32 |
|---|---|
| Calculated formula | C70 H128 Fe6 O32 |
| SMILES | C1(C(C)(C)C)=[O][Fe]2345[O]6[Fe]789(O1)[O]=C(C(C)(C)C)O[Fe]1%10%11([O]6[Fe]6%12([O]3[Fe]([O]=C(O5)C(C)(C)C)(OC(=[O]2)C(C)(C)C)([O]=C(C(C)(C)C)O6)(OC(C(C)(C)C)=[O]%12)[O]=C(C(C)(C)C)O)([O]=C(C(C)(C)C)O1)OC(C(C)(C)C)=[O]4)[O]9[Fe]([O]=C(O%10)C(C)(C)C)(OC(=[O]%11)C(C)(C)C)([O]=C(C(C)(C)C)O7)(OC(=[O]8)C(C)(C)C)[O]=C(C(C)(C)C)O |
| 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 | 13.039 ± 0.003 Å |
| b | 13.667 ± 0.003 Å |
| c | 15.403 ± 0.003 Å |
| α | 112.605 ± 0.008° |
| β | 111.824 ± 0.009° |
| γ | 90.78 ± 0.01° |
| Cell volume | 2312.8 ± 0.9 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1055 |
| Residual factor for significantly intense reflections | 0.0723 |
| Weighted residual factors for significantly intense reflections | 0.2016 |
| Weighted residual factors for all reflections included in the refinement | 0.2556 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
4327613.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. |
4327613.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4327613.cif |
| 61445 | 2012-07-04 | cif/ Adding structures of 4327613 via cif-deposit CGI script. |
4327613.cif |
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Users of the data should acknowledge the original authors of the
structural data.