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Information card for entry 4517574
Preview
| Coordinates | 4517574.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C65 H59 B Cl F24 Ir N2 O Si |
|---|---|
| Calculated formula | C65 H59 B Cl F24 Ir N2 O Si |
| SMILES | [Ir]12345(Cl)([O]=C(c6c(cccc6C)C#C[Si](C(C)C)(C(C)C)C(C)C)c6n(cc[n]16)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.FC(F)(F)c1cc(cc(c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F |
| Title of publication | The Iridium(III)-Catalyzed Direct C(sp2)‒ and C(sp3)‒H Alkynylation of 2-Acylimidazoles with Various Alkynyl Bromides: Understanding the Full Catalytic Cycle |
| Authors of publication | Mahato, Sanjit K.; Chatani, Naoto |
| Journal of publication | ACS Catalysis |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 9 |
| Pages of publication | 5173 - 5178 |
| a | 43.3006 ± 0.0008 Å |
| b | 12.9147 ± 0.0002 Å |
| c | 24.7725 ± 0.0004 Å |
| α | 90° |
| β | 103.997 ± 0.0017° |
| γ | 90° |
| Cell volume | 13441.8 ± 0.4 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 9 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0443 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1168 |
| Weighted residual factors for all reflections included in the refinement | 0.118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257008 (current) | 2020-10-04 | cif/ Updating files of 4517571, 4517572, 4517573, 4517574, 4517575 Original log message: Adding full bibliography for 4517571--4517575.cif. |
4517574.cif |
| 251422 | 2020-05-04 | cif/ Updating files of 4517571, 4517572, 4517573, 4517574, 4517575 Original log message: Adding full bibliography for 4517571--4517575.cif. |
4517574.cif |
| 250847 | 2020-04-16 | cif/ Adding structures of 4517574 via cif-deposit CGI script. |
4517574.cif |
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