Information card for entry 4127601

Structure parameters

• Formula: C61 H86 Mg2 N6
• Calculated formula: C61 H86 Mg2 N6
• SMILES: [Mg]1([N](=C(C)C=C(N1c1c(cccc1CC)CC)C)c1c(cccc1CC)CC)=C1N(C(C)C)C(C)=C(N1C(C)C)C.[Mg]1N(C(=CC(=[N]1c1c(cccc1CC)CC)C)C)c1c(cccc1CC)CC
• Title of publication: Reductive Trimerization of CO to the Deltate Dianion Using Activated Magnesium(I) Compounds.
• Authors of publication: Yuvaraj, K.; Douair, Iskander; Paparo, Albert; Maron, Laurent; Jones, Cameron
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 22
• Pages of publication: 8764 - 8768
• a: 12.1084 ± 0.0002 Å
• b: 23.7535 ± 0.0003 Å
• c: 20.6189 ± 0.0003 Å
• α: 90°
• β: 105.161 ± 0.002°
• γ: 90°
• Cell volume: 5723.94 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No