Information card for entry 7104868

Structure parameters

• Formula: C22 H24 Cl2 Cu N6 O8
• Calculated formula: C22 H21 Cl2 Cu N6 O8
• SMILES: [Cu]123([N](Cc4[n]1cccc4)(Cc1[n]2cccc1)Cc1[n]3cccc1)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: Construction of a square-planar hydroperoxo-copper(II) complex inducing a higher catalytic reactivity
• Authors of publication: Fujii, Tatsuya; Naito, Asako; Yamaguchi, Syuhei; Wada, Akira; Funahashi, Yasuhiro; Jitsukawa, Koichiro; Nagatomo, Shigenori; Kitagawa, Teizo; Masuda, Hideki
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 21
• Pages of publication: 2700 - 2701
• a: 14.533 ± 0.003 Å
• b: 10.839 ± 0.003 Å
• c: 34.456 ± 0.008 Å
• α: 90°
• β: 92.08 ± 0.004°
• γ: 90°
• Cell volume: 5424.1 ± 2.2 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No