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Information card for entry 1551356
Preview
| Coordinates | 1551356.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H30 Cl2 F12 Mn N4 |
|---|---|
| Calculated formula | C36 H30 Cl2 F12 Mn N4 |
| SMILES | [Mn]123(Cl)(Cl)[n]4cc(ccc4C[N]41[C@H](CCC4)[C@@H]1[N]2(CCC1)Cc1[n]3cc(cc1)c1c(cccc1C(F)(F)F)C(F)(F)F)c1c(cccc1C(F)(F)F)C(F)(F)F |
| Title of publication | Chemoselective methylene oxidation in aromatic molecules |
| Authors of publication | Jinpeng Zhao; Takeshi Nanjo; Emilio C. de Lucca Jr; M. Christina White |
| Journal of publication | Nature Chemistry |
| Year of publication | 2019 |
| Journal volume | 11 |
| Pages of publication | 213 - 221 |
| a | 9.2109 ± 0.0004 Å |
| b | 9.2109 ± 0.0004 Å |
| c | 76.327 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 5608.1 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 170 |
| Hermann-Mauguin space group symbol | P 65 |
| Hall space group symbol | P 65 |
| Residual factor for all reflections | 0.0495 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1197 |
| Weighted residual factors for all reflections included in the refinement | 0.1199 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215874 (current) | 2019-06-12 | cif/ Adding structures of 1551356 via cif-deposit CGI script. |
1551356.cif |
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