Information card for entry 1552413

Structure parameters

• Formula: C110 H66 Mg2 N4
• Calculated formula: C110 H66 Mg2 N4
• SMILES: CC1=[N](c2c(cccc2CC)CC)[Mg]2(N(C(=C1)C)c1c(cccc1CC)CC)[c]13c4c5c6c1c1c7c8[c]23c2c3c4[c]49[c]%10(c5c5c%11c6c6c1c1c7c7c%12c8c2c2c8c3c4c3c4c%10c5c5c%10c%11c6c6c1c1c7c7c%12c2c2c8c3c3c4c5c4c%10c6c1c1c7c2c3c41)[Mg]19N(c2c(cccc2CC)CC)C(=CC(=[N]1c1c(cccc1CC)CC)C)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: 15.8575 ± 0.0005 Å
• b: 20.1901 ± 0.0004 Å
• c: 25.5394 ± 0.0008 Å
• α: 90°
• β: 98.745 ± 0.003°
• γ: 90°
• Cell volume: 8081.8 ± 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: 0.1385
• Residual factor for significantly intense reflections: 0.1192
• Weighted residual factors for significantly intense reflections: 0.331
• Weighted residual factors for all reflections included in the refinement: 0.3459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No