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Information card for entry 4127127
Preview
| Coordinates | 4127127.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H31 Ir N2 O3 |
|---|---|
| Calculated formula | C23 H31 Ir N2 O3 |
| Title of publication | Selective Dehydrogenative Coupling of Ethylene to Butadiene via an Iridacyclopentane Complex. |
| Authors of publication | Gao, Yang; Emge, Thomas J.; Krogh-Jespersen, Karsten; Goldman, Alan S. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| a | 8.6341 ± 0.0012 Å |
| b | 22.668 ± 0.003 Å |
| c | 11.4074 ± 0.0016 Å |
| α | 90° |
| β | 108.945 ± 0.002° |
| γ | 90° |
| Cell volume | 2111.7 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.05 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1029 |
| Weighted residual factors for all reflections included in the refinement | 0.1049 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.187 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205979 (current) | 2018-02-01 | cif/ Adding structures of 4127127 via cif-deposit CGI script. |
4127127.cif |
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