Information card for entry 7128823

Structure parameters

• Formula: C64 H76 Mg2 N4
• Calculated formula: C64 H76 Mg2 N4
• SMILES: [Mg]123456(N(C(=CC(=[N]1c1c(cccc1CC)CC)C)C)c1c(cccc1CC)CC)[cH]1[c]76[c]5([cH]4[c]453[cH]3[Mg]689%104(N(C(=CC(=[N]6c4c(cccc4CC)CC)C)C)c4c(cccc4CC)CC)[c]215[cH]8[cH]9[cH]3%10)cccc7
• Title of publication: Reductive coupling of CO with magnesium anthracene complexes: formation of magnesium enediolates.
• Authors of publication: Yuvaraj, K.; Jones, Cameron
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 73
• Pages of publication: 9224 - 9227
• a: 17.5346 ± 0.0002 Å
• b: 13.3406 ± 0.0002 Å
• c: 23.6839 ± 0.0003 Å
• α: 90°
• β: 98.365 ± 0.001°
• γ: 90°
• Cell volume: 5481.25 ± 0.13 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No