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Information card for entry 1550563
Preview
| Coordinates | 1550563.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H59 Cu3.12 Li0.88 N3 |
|---|---|
| Calculated formula | C33 H59 Cu3.124 Li0.876 N3 |
| SMILES | [Cu]1([Cu]2([Cu]([N]32C(C)(C)CCCC3(C)C)[N]2(C(C)(C)CCCC2(C)C)[Li]2)[N]31C(C)(C)CCCC3(C)C)[c]12ccccc1 |
| 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 | 11.3883 ± 0.0002 Å |
| b | 18.8747 ± 0.0004 Å |
| c | 31.9081 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6858.7 ± 0.2 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.058 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1036 |
| Weighted residual factors for all reflections included in the refinement | 0.1063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.28 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
1550563.cif |
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