Information card for entry 4103985

Structure parameters

• Formula: C21 H29 Cu F6 N3 P
• Calculated formula: C21 H28 Cu F6 N3 P
• SMILES: [Cu]12[n]3ccccc3CC[N]31CCC[N]2(CCC3)CCc1ccccc1.[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: 10.221 ± 0.003 Å
• b: 16.359 ± 0.005 Å
• c: 13.852 ± 0.004 Å
• α: 90°
• β: 105.126 ± 0.008°
• γ: 90°
• Cell volume: 2235.9 ± 1.1 ų
• Cell temperature: 113.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No