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Information card for entry 4129201
Preview
| Coordinates | 4129201.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H33 Ir O4 |
|---|---|
| Calculated formula | C30 H33 Ir O4 |
| SMILES | [Ir]1234567([C]8(C(=O)O[C]3(=[C]2([CH]1=8)c1ccc(OC)cc1)c1ccc(OC)cc1)C)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C |
| Title of publication | Electrochemistry-Enabled Ir-Catalyzed Vinylic C-H Functionalization. |
| Authors of publication | Yang, Qi-Liang; Xing, Yi-Kang; Wang, Xiang-Yang; Ma, Hong-Xing; Weng, Xin-Jun; Yang, Xiang; Guo, Hai-Ming; Mei, Tian-Sheng |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| a | 12.6525 ± 0.0006 Å |
| b | 20.2747 ± 0.001 Å |
| c | 10.7989 ± 0.0006 Å |
| α | 90° |
| β | 109.136 ± 0.002° |
| γ | 90° |
| Cell volume | 2617.1 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0391 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0677 |
| Weighted residual factors for all reflections included in the refinement | 0.0725 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 231164 (current) | 2019-11-22 | cif/ Adding structures of 4129201 via cif-deposit CGI script. |
4129201.cif |
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Users of the data should acknowledge the original authors of the
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