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Information card for entry 1552409
Preview
| Coordinates | 1552409.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C210 H198 Mg6 N12 |
|---|---|
| Calculated formula | C210 H198 Mg6 N12 |
| SMILES | CC1=CC(=[N](c2c(cccc2CC)CC)[Mg]2345(N1c1c(cccc1CC)CC)[c]16[c]72c2c8[c]9%10[Mg]%11%12%13%14(N(C(=CC(=[N]%11c%11c(cccc%11CC)CC)C)C)c%11c(cccc%11CC)CC)[c]69[c]6%12c9c%11[c]51[c]14c4c5c%12c([c]371)c1c2c2c8[c]37[Mg]8%15%16%17([N](=C(C)C=C(N8c8c(cccc8CC)CC)C)c8c(cccc8CC)CC)[c]83[c]%10%13[c]%146c3c6c9c9[c]%10%13[c]%14%18c6c6c%19c%20[c]%21%14[c]%14%22[c]%23%24[c]%25%26c%20c%20[c]%27%28[c]%29%30[c]%31%25[Mg]%25%32%23%26([N](=C(C)C=C(N%25c%23c(cccc%23CC)CC)C)c%23c(cccc%23CC)CC)[c]%31(c%12c1[c]1%30[Mg]%12%23%27%29([N](C(=CC(=N%12c%12c(cccc%12CC)CC)C)C)c%12c(cccc%12CC)CC)[c]21[c]%28%23[c]7%17[c]%16(c%19%20)[c]%158c36)[c]%24%32c5c([c]%13%22[Mg]1%10%18%21%14N(C(=CC(=[N]1c1c(CC)cccc1CC)C)C)c1c(cccc1CC)CC)c4c%119)C |
| 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 | 26.4392 ± 0.0003 Å |
| b | 23.3427 ± 0.0003 Å |
| c | 27.4336 ± 0.0004 Å |
| α | 90° |
| β | 93.4861 ± 0.0012° |
| γ | 90° |
| Cell volume | 16899.7 ± 0.4 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1021 |
| Residual factor for significantly intense reflections | 0.0831 |
| Weighted residual factors for significantly intense reflections | 0.2379 |
| Weighted residual factors for all reflections included in the refinement | 0.2503 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1552409.cif |
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Users of the data should acknowledge the original authors of the
structural data.