Information card for entry 4319196

Structure parameters

• Formula: C80 H94 B2 Cu2 N6 O4
• Calculated formula: C80 H94 B2 Cu2 N6 O4
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C1C[N]2(CC=C)[Cu]34([N](CC[N]13CC=C)(CC2)CC=C)[O]=C1C(=[O][Cu]23([N]5(CC[N]2(CC[N]3(CC5)CC=C)CC=C)CC=C)O1)O4.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Fixing Carbon Dioxide with Copper: Crystal Structure of [LCu(μ-C2O4)CuL][Ph4B]2 (L = N,N',N''-Triallyl-1,4,7-triazacyclononane)
• Authors of publication: Louis J. Farrugia; Stefan Lopinski; Paul A. Lovatt; Robert D. Peacock
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 558 - 559
• a: 11.3469 ± 0.001 Å
• b: 11.7724 ± 0.0013 Å
• c: 15.516 ± 0.003 Å
• α: 105.789 ± 0.012°
• β: 99.798 ± 0.011°
• γ: 110.295 ± 0.007°
• Cell volume: 1788.4 ± 0.5 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1061
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No