Information card for entry 1552414

Structure parameters

• 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 ų
• 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