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Information card for entry 4518999
Preview
| Coordinates | 4518999.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C64 H82 I2 N6 Ni2 O2 |
|---|---|
| Calculated formula | C64 H82 I2 N6 Ni2 O2 |
| Title of publication | Identifying the Imperative Role of Metal‒Olefin Interactions in Catalytic C‒O Reductive Elimination from Nickel(II) |
| Authors of publication | Lohrey, Trevor D.; Cusumano, Alexander Q.; Goddard, William A.; Stoltz, Brian M. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2021 |
| Journal volume | 11 |
| Journal issue | 16 |
| Pages of publication | 10208 - 10222 |
| a | 14.7031 ± 0.0009 Å |
| b | 17.8228 ± 0.0011 Å |
| c | 23.8035 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6237.7 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0296 |
| Residual factor for significantly intense reflections | 0.0224 |
| Weighted residual factors for significantly intense reflections | 0.046 |
| Weighted residual factors for all reflections included in the refinement | 0.0487 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 268427 (current) | 2021-09-03 | cif/ Adding structures of 4518997, 4518998, 4518999, 4519000, 4519001, 4519002 via cif-deposit CGI script. |
4518999.cif |
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Users of the data should acknowledge the original authors of the
structural data.