Information card for entry 4103989

Structure parameters

• Formula: C24 H32 Cl Cu F6 N4 O4 P
• Calculated formula: C23 H31 Cu F6 N4 O4 P
• SMILES: [Cu]12(OC(=O)C)[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: 10.327 ± 0.009 Å
• b: 10.895 ± 0.011 Å
• c: 12.985 ± 0.011 Å
• α: 84.88 ± 0.03°
• β: 73.51 ± 0.03°
• γ: 71.53 ± 0.03°
• Cell volume: 1329 ± 2 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: 0.0393
• Weighted residual factors for all reflections included in the refinement: 0.0442
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No