Information card for entry 4111613

Structure parameters

• Formula: C64 H70 Cl2 Cu2 N12 O10
• Calculated formula: C64 H68 Cl2 Cu2 N12 O10
• SMILES: C1c2cn(c(c3ccccc3)[n]2[Cu]23([N]1(Cc1[n]2c(n(c1)C)c1ccccc1)Cc1ccccc1)O[Cu]12([N](Cc4cn(c(c5ccccc5)[n]14)C)(Cc1[n]2c(n(c1)C)c1ccccc1)Cc1ccccc1)O3)C.N#CCC.[O-]Cl(=O)(=O)=O.N#CCC.[O-]Cl(=O)(=O)=O
• Title of publication: Synthesis and Reactivity of a (μ-1,1-Hydroperoxo)(μ-hydroxo)dicopper(II) Complex: Ligand Hydroxylation by a Bridging Hydroperoxo Ligand
• Authors of publication: Kyosuke Itoh; Hideki Hayashi; Hideki Furutachi; Takahiro Matsumoto; Shigenori Nagatomo; Takehiko Tosha; Shoichi Terada; Shuhei Fujinami; Masatatsu Suzuki; Teizo Kitagawa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 5212 - 5223
• a: 11.163 ± 0.002 Å
• b: 12.857 ± 0.002 Å
• c: 13.13 ± 0.003 Å
• α: 71.78 ± 0.03°
• β: 84.6 ± 0.03°
• γ: 64.95 ± 0.03°
• Cell volume: 1620 ± 0.7 ų
• Cell temperature: 123.2 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 significantly intense reflections: 0.0461
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.469
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No