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Information card for entry 1552412
Preview
| Coordinates | 1552412.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C198 H174 Mg6 N12 |
|---|---|
| Calculated formula | C198 H174 Mg6 N12 |
| SMILES | [Mg]12345(N(C(=CC(=[N]1c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C)[c]16[c]75[c]54c4[c]89[c]%10%11[Mg]%12%13%14%158(N(C(=CC(=[N]%12c8c(cc(cc8C)C)C)C)C)c8c(cc(cc8C)C)C)[c]89c9[c]35[c]21c1c2[c]35[c]%12%16[Mg]%17%18%193(N(C(=CC(=[N]%17c3c(cc(cc3C)C)C)C)C)c3c(cc(cc3C)C)C)[c]65[c]3%18c5c7c6c4c%11[c]47[Mg]%11%17%18%20(N(C(=CC(=[N]%11c%11c(cc(cc%11C)C)C)C)C)c%11c(cc(cc%11C)C)C)[c]%114[c]4%20[c]%20%18[c]7%17c7[c]%10%15[c]%10%14c%14[c]%15%17[c]%18%21[Mg]%22%23%24%15(N(C(=CC(=[N]%22c%15c(cc(cc%15C)C)C)C)C)c%15c(cc(cc%15C)C)C)[c]%15%18[c]%18%23c%22c(c%12[c]%12%23[Mg]%25%26%27%28%29(N(C(=CC(=[N]%25c%25c(cc(cc%25C)C)C)C)C)c%25c(cc(cc%25C)C)C)[c]%25%12[c]%27(c4c(c5c6%11)c%25[c]%16%193)[c]3%28c%20c(c7%14)c([c]%17%24%18)[c]%293[c]%22%23%26)c2c%15c1c9c%21[c]%138%10 |
| Title of publication | Hydrocarbon-soluble, hexaanionic fulleride complexes of magnesium |
| Authors of publication | Lawrence, Samuel R.; Ohlin, C. André; Cordes, David Bradford; Slawin, Alexandra; Stasch, Andreas |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 18.2173 ± 0.0008 Å |
| b | 30.2552 ± 0.0011 Å |
| c | 33.8828 ± 0.0013 Å |
| α | 90° |
| β | 102.678 ± 0.004° |
| γ | 90° |
| Cell volume | 18219.8 ± 1.3 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1505 |
| Residual factor for significantly intense reflections | 0.0894 |
| Weighted residual factors for significantly intense reflections | 0.2212 |
| Weighted residual factors for all reflections included in the refinement | 0.2648 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.954 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219228 (current) | 2019-10-10 | cif/ Adding structures of 1552406, 1552407, 1552408, 1552409, 1552410, 1552411, 1552412, 1552413, 1552414 via cif-deposit CGI script. |
1552412.cif |
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Users of the data should acknowledge the original authors of the
structural data.