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Information card for entry 4339386
Preview
| Coordinates | 4339386.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Fe2(O2CArTol)4(MeSCH2py)]CH2Cl2Et2O |
|---|---|
| Formula | C96 H89 Cl2 Fe2 N O9 S |
| Calculated formula | C96 H89 Cl2 Fe2 N O9 S |
| SMILES | [Fe]123([S](Cc4[n]1cccc4)C)[O]=C(O[Fe]1([O]=C(O2)c2c(cccc2c2ccc(cc2)C)c2ccc(cc2)C)([O]=C(O3)c2c(cccc2c2ccc(cc2)C)c2ccc(cc2)C)OC(=[O]1)c1c(cccc1c1ccc(cc1)C)c1ccc(cc1)C)c1c(cccc1c1ccc(cc1)C)c1ccc(cc1)C.CCOCC.C(Cl)Cl |
| Title of publication | Influence of steric hindrance on the core geometry and sulfoxidation chemistry of carboxylate-rich diiron(II) complexes. |
| Authors of publication | Reisner, Erwin; Abikoff, Tanya C.; Lippard, Stephen J. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 24 |
| Pages of publication | 10229 - 10240 |
| a | 12.9047 ± 0.0007 Å |
| b | 27.1966 ± 0.0015 Å |
| c | 23.0779 ± 0.0013 Å |
| α | 90° |
| β | 92.613 ± 0.001° |
| γ | 90° |
| Cell volume | 8091.1 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0778 |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for significantly intense reflections | 0.1219 |
| Weighted residual factors for all reflections included in the refinement | 0.1327 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179496 (current) | 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 4/33/93. |
4339386.cif |
| 117303 | 2014-06-14 | cif/ Adding structures of 4339382, 4339383, 4339384, 4339385, 4339386, 4339387, 4339388, 4339389, 4339390, 4339391, 4339392, 4339393 via cif-deposit CGI script. |
4339386.cif |
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Users of the data should acknowledge the original authors of the
structural data.