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Information card for entry 4519091
Preview
| Coordinates | 4519091.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H26 B Br Cl3 F4 N O |
|---|---|
| Calculated formula | C32 H26 B Br Cl3 F4 N O |
| SMILES | [Br+]1c2c(c3c(NC(=O)C(C)(C)C)ccc4c3cccc4)c3ccccc3cc2c2c1cccc2.ClC(Cl)Cl.[B](F)(F)(F)[F-] |
| Title of publication | Chiral Hypervalent Bromine(III) (Bromonium Salt): Hydrogen- and Halogen-Bonding Bifunctional Asymmetric Catalysis by Diaryl-λ3-bromanes |
| Authors of publication | Yoshida, Yasushi; Mino, Takashi; Sakamoto, Masami |
| Journal of publication | ACS Catalysis |
| Year of publication | 2021 |
| Pages of publication | 13028 - 13033 |
| a | 10.76 ± 0.0003 Å |
| b | 10.7865 ± 0.0003 Å |
| c | 13.7635 ± 0.0004 Å |
| α | 90° |
| β | 104.181 ± 0.002° |
| γ | 90° |
| Cell volume | 1548.75 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0326 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.0849 |
| Weighted residual factors for all reflections included in the refinement | 0.0868 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.686 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270230 (current) | 2021-11-03 | cif/ Adding structures of 4519091 via cif-deposit CGI script. |
4519091.cif |
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