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Information card for entry 1558327
Preview
| Coordinates | 1558327.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H55 Ir N2 P2 |
|---|---|
| Calculated formula | C38 H55 Ir N2 P2 |
| SMILES | C12=[Ir]3(c4ccccc4)[P](c4c1c(cc(c4)N(C)C)C(c1cc(cc(c21)[P]3(C(C)C)C(C)C)N(C)C)(C)C)(C(C)C)C(C)C |
| Title of publication | H/D Exchange Under Mild Conditions in Arenes and Unactivated Alkanes with C6D6 and D2O Using Rigid, Electron-rich Iridium PCP Pincer Complexes |
| Authors of publication | Smith, Joel; Durrant, George; Ess, Daniel H.; Gelfand, Benjamin Sidney; Piers, Warren |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 10.1805 ± 0.0007 Å |
| b | 22.3462 ± 0.0015 Å |
| c | 31.76 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7225.3 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0534 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0609 |
| Weighted residual factors for all reflections included in the refinement | 0.068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253189 (current) | 2020-06-17 | cif/ Adding structures of 1558326, 1558327 via cif-deposit CGI script. |
1558327.cif |
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