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Information card for entry 7120652
Preview
| Coordinates | 7120652.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H11 F7 O3 |
|---|---|
| Calculated formula | C12 H11 F7 O3 |
| SMILES | c1(c(cc(cc1OC)OC)OC)C(C(C(F)(F)F)(F)F)(F)F |
| Title of publication | A Vitamin B12 Derivative Catalyzed Electrochemical Trifluoromethylation and Perfluoroalkylation of Arenes and Heteroarenes in Organic Media |
| Authors of publication | Hossain, Md. Jakir; Ono, Toshikazu; Wakiya, Kosuke; Hisaeda, Yoshio |
| Journal of publication | Chem. Commun. |
| Year of publication | 2017 |
| a | 8.3629 ± 0.0007 Å |
| b | 8.6815 ± 0.0007 Å |
| c | 9.7649 ± 0.0008 Å |
| α | 84.686 ± 0.001° |
| β | 69.851 ± 0.001° |
| γ | 79.621 ± 0.001° |
| Cell volume | 654.32 ± 0.09 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0413 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0959 |
| Weighted residual factors for all reflections included in the refinement | 0.1008 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.348 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 200863 (current) | 2017-09-14 | cif/ Adding structures of 7120645, 7120646, 7120647, 7120648, 7120649, 7120650, 7120651, 7120652 via cif-deposit CGI script. |
7120652.cif |
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Users of the data should acknowledge the original authors of the
structural data.