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Information card for entry 1550562
Preview
| Coordinates | 1550562.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H72 Cu2.01 Li1.99 N4 |
|---|---|
| Calculated formula | C36 H72 Cu2.0115 Li1.9885 N4 |
| SMILES | [N]12(C(C)(CCCC1(C)C)C)[Li][N]1(C(C)(C)CCCC1(C)C)[Cu][N]1(C(C)(C)CCCC1(C)C)[Li][N]1(C(C)(C)CCCC1(C)C)[Cu]2 |
| Title of publication | A new route to the efficient metalation of unfunctionalized aromatics |
| Authors of publication | Wheatley, Andrew; Peel, Andrew; Tezuka, Noriyuki; D'Rozario, James; Uchiyama, Masanobu |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 11.679 ± 0.002 Å |
| b | 22.808 ± 0.005 Å |
| c | 15.234 ± 0.003 Å |
| α | 90° |
| β | 108.9 ± 0.03° |
| γ | 90° |
| Cell volume | 3839.2 ± 1.5 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0609 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.1051 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.242 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213502 (current) | 2019-02-06 | cif/ Adding structures of 1550562, 1550563, 1550564, 1550565, 1550566 via cif-deposit CGI script. |
1550562.cif |
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Users of the data should acknowledge the original authors of the
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