Information card for entry 7113685

Structure parameters

• Common name: Cu(II)-BPBA-MeOH
• Formula: C16 H23 Cl2 Cu N3 O9
• Calculated formula: C17 H24 Cl2 Cu N3 O9
• SMILES: [Cu]12([OH]C)[N](Cc3[n]1cccc3)(Cc1[n]2cccc1)C(C)(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• 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: 13.7793 ± 0.0005 Å
• b: 19.3635 ± 0.0006 Å
• c: 17.3317 ± 0.0007 Å
• α: 90°
• β: 106.171 ± 0.002°
• γ: 90°
• Cell volume: 4441.4 ± 0.3 ų
• Cell temperature: 293.2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.551
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104867
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No