Information card for entry 4303751

Structure parameters

• Formula: C164 H72 B4 Cu4 F80 N20
• Calculated formula: C164 H72 B4 Cu4 F80 N20
• SMILES: [Cu]1234n5c[n]([Cu]678n9c[n]([Cu]%10%11%12n%13c[n]([Cu]%14%15%16n%17c[n]4cc%17CC[N]%14(Cc4[n]%15cccc4)Cc4[n]%16cccc4)cc%13CC[N]%10(Cc4[n]%11cccc4)Cc4[n]%12cccc4)cc9CC[N]6(Cc4[n]7cccc4)Cc4[n]8cccc4)cc5CC[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.Fc1c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F.Fc1c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F.Fc1c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F
• Title of publication: Copper(I)/O2 Chemistry with Imidazole Containing Tripodal Tetradentate Ligands Leading to μ-1,2-Peroxo-Dicopper(II) Species
• Authors of publication: Yunho Lee; Ga Young Park; Heather R. Lucas; Peter L. Vajda; Kaliappan Kamaraj; Michael A. Vance; Ashley E. Milligan; Julia S. Woertink; Maxime A. Siegler; Amy A. Narducci Sarjeant; Lev N. Zakharov; Arnold L. Rheingold; Edward I. Solomon; Kenneth D. Karlin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 11297 - 11309
• a: 19.4799 ± 0.0008 Å
• b: 29.7741 ± 0.0013 Å
• c: 31.1647 ± 0.0011 Å
• α: 80.616 ± 0.003°
• β: 83.12 ± 0.003°
• γ: 83.68 ± 0.004°
• Cell volume: 17629.3 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0997
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No