Information card for entry 4103988

Structure parameters

• Formula: C21 H28 Cl Cu F6 N4 O2 P
• Calculated formula: C21 H26 Cl Cu F6 N4 O2 P
• SMILES: [Cu]12(Cl)[n]3ccccc3CC[N]31CCC[N]2(CCC3)CCc1ccc(N(=O)=O)cc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Mononuclear Copper(II)-Superoxo Complexes that Mimic the Structure and Reactivity of the Active Centers of PHM and DβM
• Authors of publication: Atsushi Kunishita; Minoru Kubo; Hideki Sugimoto; Takashi Ogura; Kazunobu Sato; Takeji Takui; Shinobu Itoh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 2788 - 2789
• a: 9.235 ± 0.008 Å
• b: 11.661 ± 0.012 Å
• c: 12.165 ± 0.009 Å
• α: 84.78 ± 0.03°
• β: 71.72 ± 0.03°
• γ: 78.39 ± 0.03°
• Cell volume: 1217.9 ± 1.9 ų
• Cell temperature: 153.1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No