Information card for entry 4103987

Structure parameters

• Formula: C22 H31 Cu F6 N3 O P
• Calculated formula: C22 H31 Cu F6 N3 O P
• SMILES: [Cu]12[n]3ccccc3CC[N]31CCC[N]2(CCC3)CCc1ccc(OC)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: 10.163 ± 0.014 Å
• b: 17.316 ± 0.016 Å
• c: 14.633 ± 0.015 Å
• α: 90°
• β: 110.49 ± 0.04°
• γ: 90°
• Cell volume: 2412 ± 5 ų
• Cell temperature: 153.1 K
• Number of distinct elements: 7
• 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: 0.0496
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No