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Information card for entry 4085462
Preview
| Coordinates | 4085462.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H43 Cl4 Fe O3 P3 |
|---|---|
| Calculated formula | C44 H43 Cl4 Fe O3 P3 |
| SMILES | [Fe]123([P](C)(C)C)([P](c4c([C@@H](O3)[C@H](O2)c2ccccc2[P]1(c1ccccc1)c1ccccc1)cccc4)(c1ccccc1)c1ccccc1)C#[O].ClCCl.ClCCl.[Fe]123([P](C)(C)C)([P](c4c([C@H](O3)[C@@H](O2)c2ccccc2[P]1(c1ccccc1)c1ccccc1)cccc4)(c1ccccc1)c1ccccc1)C#[O].ClCCl.ClCCl |
| Title of publication | Cooperative Metal‒Ligand Reactivity and Catalysis in Low-Spin Ferrous Alkoxides |
| Authors of publication | Chu, Wan-Yi; Zhou, Xiaoyuan; Rauchfuss, Thomas B. |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 9 |
| Pages of publication | 1619 |
| a | 10.342 ± 0.002 Å |
| b | 19.477 ± 0.004 Å |
| c | 21.417 ± 0.005 Å |
| α | 90° |
| β | 95.781 ± 0.007° |
| γ | 90° |
| Cell volume | 4292.1 ± 1.6 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 6 |
| 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 | 0.0837 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.095 |
| Weighted residual factors for all reflections included in the refinement | 0.1096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178743 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/54. |
4085462.cif |
| 140253 | 2015-07-05 | cif/ Updating files of 4085461, 4085462, 4085463, 4085464, 4085465 Original log message: Adding full bibliography for 4085461--4085465.cif. |
4085462.cif |
| 131291 | 2015-02-07 | cif/ Adding structures of 4085461, 4085462, 4085463, 4085464, 4085465 via cif-deposit CGI script. |
4085462.cif |
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