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Information card for entry 4327617
Preview
| Coordinates | 4327617.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C64 H116 Cl8 Fe4 Na2 O26 |
|---|---|
| Calculated formula | C64 H116 Cl8 Fe4 Na2 O26 |
| SMILES | [Fe]12345[O]67[Fe]89%10([O]=C(O4)C(C)(C)C)[O]=C([O]8[Na]46([O]3C(=[O][Na]36([O]85[Fe]7([O]=C(O%10)C(C)(C)C)(OC(=[O]9)C(C)(C)C)([O]3C(=[O]4)C(C)(C)C)[O]=C(O[Fe]38([O]=C([O]63)C(C)(C)C)([O]=C(O2)C(C)(C)C)OC(=[O]1)C(C)(C)C)C(C)(C)C)OC(=O)C(C)(C)C)C(C)(C)C)OC(=O)C(C)(C)C)C(C)(C)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl |
| 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 | 22.51 ± 0.006 Å |
| b | 14.196 ± 0.005 Å |
| c | 30.117 ± 0.007 Å |
| α | 90° |
| β | 104.15 ± 0.01° |
| γ | 90° |
| Cell volume | 9332 ± 5 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1383 |
| Residual factor for significantly intense reflections | 0.0844 |
| Weighted residual factors for significantly intense reflections | 0.1686 |
| Weighted residual factors for all reflections included in the refinement | 0.2149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.247 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179379 (current) | 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. |
4327617.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4327617.cif |
| 61449 | 2012-07-04 | cif/ Adding structures of 4327617 via cif-deposit CGI script. |
4327617.cif |
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Users of the data should acknowledge the original authors of the
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