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Information card for entry 1565037
Preview
| Coordinates | 1565037.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Cp*Ir(pba)Cl] |
|---|---|
| Chemical name | 4-(picolinamido)benzoic acid pentamethylcyclopentadiene iridium complex |
| Formula | C23 H24 Cl Ir N2 O3 |
| Calculated formula | C23 H24 Cl Ir N2 O3 |
| SMILES | [Ir]12345(Cl)(N(c6ccc(cc6)C(=O)O)C(=O)c6[n]1cccc6)[c]1([c]2([c]4([c]3([c]51C)C)C)C)C |
| Title of publication | A highly active Cp*Ir complex with an anionic N,N-donor chelate ligand catalyzes the robust regeneration of NADH under physiological conditions |
| Authors of publication | Zhao, Li-Jun; Yin, Zequn; Shi, Yusheng; Sun, Wen; Sun, Libo; Su, Huijuan; Sun, Xun; Zhang, Weiling; Xia, Linyan; Qi, Caixia |
| Journal of publication | Catalysis Science & Technology |
| Year of publication | 2021 |
| Journal volume | 11 |
| Journal issue | 24 |
| Pages of publication | 7982 - 7991 |
| a | 12.4748 ± 0.0008 Å |
| b | 16.3845 ± 0.0011 Å |
| c | 21.7988 ± 0.0014 Å |
| α | 90° |
| β | 94.3271 ± 0.0017° |
| γ | 90° |
| Cell volume | 4442.8 ± 0.5 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0862 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1475 |
| Weighted residual factors for all reflections included in the refinement | 0.1657 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271827 (current) | 2022-01-06 | cif/ Updating files of 1565037 Original log message: Adding full bibliography for 1565037.cif. |
1565037.cif |
| 270092 | 2021-10-29 | cif/ Adding structures of 1565037 via cif-deposit CGI script. |
1565037.cif |
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structural data.