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Information card for entry 4514612
Preview
| Coordinates | 4514612.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C72 H63 Ir N2 O6 P2 |
|---|---|
| Calculated formula | C72 H63 Ir N2 O6 P2 |
| Title of publication | Inversion of Enantioselectivity in Allene Gas versus Allyl Acetate Reductive Aldehyde Allylation Guided by Metal-Centered Stereogenicity: An Experimental and Computational Study |
| Authors of publication | Kim, Seung Wook; Meyer, Cole C.; Mai, Binh Khanh; Liu, Peng; Krische, Michael J. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Journal volume | 9 |
| Journal issue | 10 |
| Pages of publication | 9158 |
| a | 15.155 ± 0.002 Å |
| b | 17.531 ± 0.003 Å |
| c | 22.268 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5916.2 ± 1.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0261 |
| Residual factor for significantly intense reflections | 0.0215 |
| Weighted residual factors for significantly intense reflections | 0.0353 |
| Weighted residual factors for all reflections included in the refinement | 0.0357 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219797 (current) | 2019-10-28 | cif/ Adding structures of 4514612 via cif-deposit CGI script. |
4514612.cif |
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