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Information card for entry 4129252
Preview
| Coordinates | 4129252.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | neima07 |
|---|---|
| Formula | C80 H110 Fe P2 |
| Calculated formula | C80 H110 Fe P2 |
| Title of publication | A combined Mössbauer, magnetic circular dichroism, and density functional theory approach for iron cross-coupling catalysis: electronic structure, in situ formation, and reactivity of iron-mesityl-bisphosphines. |
| Authors of publication | Daifuku, Stephanie L.; Al-Afyouni, Malik H; Snyder, Benjamin E. R.; Kneebone, Jared L.; Neidig, Michael L. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 25 |
| Pages of publication | 9132 - 9143 |
| a | 19.837 ± 0.003 Å |
| b | 19.837 ± 0.003 Å |
| c | 21.423 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8430 ± 2 Å3 |
| Cell temperature | 100 ± 0.5 K |
| Ambient diffraction temperature | 100 ± 0.5 K |
| Number of distinct elements | 4 |
| Space group number | 86 |
| Hermann-Mauguin space group symbol | P 42/n :2 |
| Hall space group symbol | -P 4bc |
| Residual factor for all reflections | 0.0828 |
| Residual factor for significantly intense reflections | 0.0613 |
| Weighted residual factors for significantly intense reflections | 0.1666 |
| Weighted residual factors for all reflections included in the refinement | 0.1845 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 240020 (current) | 2019-11-25 | cif/ Adding structures of 4129252 via cif-deposit CGI script. |
4129252.cif |
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