Information card for entry 1514625

Structure parameters

• Formula: C59 H82 Mg2 N4 O S2
• Calculated formula: C59 H82 Mg2 N4 O S2
• SMILES: S1[Mg]2(N(C(=CC(=[N]2c2c(cccc2C(C)C)C(C)C)C)C)c2c(cccc2C(C)C)C(C)C)[O]2C1=[S][Mg]12N(C(=CC(=[N]1c1c(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: 14.86 ± 0.003 Å
• b: 17.21 ± 0.003 Å
• c: 45.3 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11585 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1105
• Residual factor for significantly intense reflections: 0.0989
• Weighted residual factors for significantly intense reflections: 0.2167
• Weighted residual factors for all reflections included in the refinement: 0.2218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No