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Information card for entry 4515843
Preview
| Coordinates | 4515843.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H23 F3 Ir N O3 |
|---|---|
| Calculated formula | C22 H23 F3 Ir N O3 |
| SMILES | [Ir]12345(c6cc7ccccc7n6C(=[O]1)C)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)OC(=O)C(F)(F)F |
| Title of publication | Delineating Physical Organic Parameters in Site-Selective C-H Functionalization of Indoles. |
| Authors of publication | Kim, Youyoung; Park, Yoonsu; Chang, Sukbok |
| Journal of publication | ACS central science |
| Year of publication | 2018 |
| Journal volume | 4 |
| Journal issue | 6 |
| Pages of publication | 768 - 775 |
| a | 9.277 ± 0.0003 Å |
| b | 9.4109 ± 0.0004 Å |
| c | 15.355 ± 0.0007 Å |
| α | 101.755 ± 0.002° |
| β | 103.438 ± 0.002° |
| γ | 106.361 ± 0.002° |
| Cell volume | 1197.89 ± 0.09 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0352 |
| Residual factor for significantly intense reflections | 0.0264 |
| Weighted residual factors for significantly intense reflections | 0.0533 |
| Weighted residual factors for all reflections included in the refinement | 0.0554 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225943 (current) | 2019-11-10 | cif/ Adding structures of 4515843 via cif-deposit CGI script. |
4515843.cif |
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Users of the data should acknowledge the original authors of the
structural data.