Information card for entry 1514620

Structure parameters

• Formula: C59 H82 Mg2 N4 O3
• Calculated formula: C59 H82 Mg2 N4 O3
• SMILES: [Mg]12([O]3C(O1)=[O][Mg]13N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)N(C(=CC(=[N]2c1c(cccc1C(C)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: 48.559 ± 0.003 Å
• b: 13.67 ± 0.0009 Å
• c: 17.5247 ± 0.0011 Å
• α: 90°
• β: 103.46 ± 0.003°
• γ: 90°
• Cell volume: 11313.4 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No