Information card for entry 4127606

Structure parameters

• Formula: C164 H216 Mg4 N12 O6
• Calculated formula: C164 H216 Mg4 N12 O6
• SMILES: C1(C2=C1O[Mg]1([N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)OC1C(C=1O[Mg]1([N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)O2)=[O][Mg]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[n]1ccc(N(C)C)cc1)=[O][Mg]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[n]1ccc(N(C)C)cc1.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
• 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: 14.2869 ± 0.0002 Å
• b: 15.1785 ± 0.0002 Å
• c: 20.5089 ± 0.0002 Å
• α: 70.69 ± 0.001°
• β: 74.999 ± 0.001°
• γ: 66.558 ± 0.001°
• Cell volume: 3808.97 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No