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Information card for entry 1552414
Preview
| Coordinates | 1552414.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C240 H216 Mg6 N12 |
|---|---|
| Calculated formula | C240 H216 Mg6 N12 |
| SMILES | [Mg]12345(N(C(=CC(=[N]1c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C)[c]16[c]72[c]23[c]34[c]51c1c4c5c3[c]38[Mg]9(N(C(=CC(=[N]9c9c(cc(cc9C)C)C)C)C)c9c(cc(cc9C)C)C)[c]98c5[c]58[c]%10%11[Mg]%12%13%145(N(C(=CC(=[N]%12c5c(cc(cc5C)C)C)C)C)c5c(cc(cc5C)C)C)[c]58c4c4c1[c]18[c]%126[Mg]6%15%161(N(C(=CC(=[N]6c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C)[c]1%12[c]6%15C%12c%15c%17c%18c(c%19c2c3c2c%19[c]3%19[c]%20%18[Mg]%18%21%223(N(C(=CC(=[N]%18c3c(cc(cc3C)C)C)C)C)c3c(cc(cc3C)C)C)[c]3%20c%15[c]%15%18c%20c%23c%24c([c]%12%18[Mg]%12%15N(C(=CC(=[N]%12c%12c(cc(cc%12C)C)C)C)C)c%12c(cc(cc%12C)C)C)c([c]8%166)c4c%24[c]%145[c]%11%13c%23c4c5c%10c9c2c5[c]%19%22[c]%213c%204)c7c1%17.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1 |
| 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 | 18.1978 ± 0.00019 Å |
| b | 33.3681 ± 0.0004 Å |
| c | 30.8873 ± 0.0004 Å |
| α | 90° |
| β | 90.8983 ± 0.001° |
| γ | 90° |
| Cell volume | 18753.3 ± 0.4 Å3 |
| Cell temperature | 125 K |
| Ambient diffraction temperature | 125 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 | 0.0596 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1224 |
| Weighted residual factors for all reflections included in the refinement | 0.1313 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| 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. |
1552414.cif |
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Users of the data should acknowledge the original authors of the
structural data.