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Information card for entry 4129255
Preview
| Coordinates | 4129255.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | neima05 |
|---|---|
| Formula | C75 H109 Br0.8 Cl0.2 Fe O P2 |
| Calculated formula | C75 H109 Br0.796 Cl0.204 Fe O 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 | 17.205 ± 0.004 Å |
| b | 23.705 ± 0.006 Å |
| c | 19.398 ± 0.005 Å |
| α | 90° |
| β | 113.906 ± 0.005° |
| γ | 90° |
| Cell volume | 7233 ± 3 Å3 |
| Cell temperature | 100 ± 0.5 K |
| Ambient diffraction temperature | 100 ± 0.5 K |
| Number of distinct elements | 7 |
| 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 | 0.0951 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.1186 |
| Weighted residual factors for all reflections included in the refinement | 0.1359 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 240023 (current) | 2019-11-25 | cif/ Adding structures of 4129255 via cif-deposit CGI script. |
4129255.cif |
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Users of the data should acknowledge the original authors of the
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