Information card for entry 1514621

Structure parameters

• Formula: C60 H82 Mg2 N4 O4
• Calculated formula: C60 H82 Mg2 N4 O4
• SMILES: [Mg]12([O]=C3C(O1)=[O][Mg]1(O3)[N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)[N](=C(C)C=C(N2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: The reductive disproportionation of CO2 using a magnesium(i) complex: analogies with low valent f-block chemistry
• Authors of publication: Lalrempuia, Ralte; Stasch, Andreas; Jones, Cameron
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 4383
• a: 14.5246 ± 0.0009 Å
• b: 15.621 ± 0.0009 Å
• c: 25.9215 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5881.3 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No