Information card for entry 1552409

Structure parameters

• 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 ų
• 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