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Information card for entry 4518336
Preview
| Coordinates | 4518336.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H16 F10 Ir N5 |
|---|---|
| Calculated formula | C32 H16 F10 Ir N5 |
| SMILES | [Ir]123([n]4c(c5c3cc(cc5F)F)ccc(c4)C(F)(F)F)([n]3cc(ccc3c3c2cc(F)cc3F)C(F)(F)F)[n]2c(c3n1ncc3)cccc2 |
| Title of publication | Highly Efficient Iridium-Based Photosensitizers for Thia-Paternò‒Büchi Reaction and Aza-Photocyclization |
| Authors of publication | He, Jian; Bai, Zhi-Qin; Yuan, Pan-Feng; Wu, Li-Zhu; Liu, Qiang |
| Journal of publication | ACS Catalysis |
| Year of publication | 2020 |
| Pages of publication | 446 - 455 |
| a | 19.625 ± 0.0006 Å |
| b | 17.8886 ± 0.0005 Å |
| c | 17.9372 ± 0.0006 Å |
| α | 90° |
| β | 93.187 ± 0.003° |
| γ | 90° |
| Cell volume | 6287.4 ± 0.3 Å3 |
| Cell temperature | 293.8 ± 0.1 K |
| Ambient diffraction temperature | 293.8 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/n 1 |
| Hall space group symbol | -C 2yac |
| Residual factor for all reflections | 0.0618 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1167 |
| Weighted residual factors for all reflections included in the refinement | 0.1283 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 260082 (current) | 2020-12-23 | cif/ Adding structures of 4518336 via cif-deposit CGI script. |
4518336.cif |
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Users of the data should acknowledge the original authors of the
structural data.