Information card for entry 1514619

Structure parameters

• Formula: C65 H88 Mg2 N4 O3
• Calculated formula: C65 H88 Mg2 N4 O3
• SMILES: [Mg]12([O]3C(O1)=[O][Mg]13[N](=C(C)C=C([N]1c1c(cccc1C(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.c1ccccc1
• 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: 10.8296 ± 0.0002 Å
• b: 22.4623 ± 0.0002 Å
• c: 24.9069 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6058.8 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No