Information card for entry 4107821

Structure parameters

• Formula: C45 H48 B Cu F20 N11 O2
• Calculated formula: C45 H48 B Cu F20 N11 O2
• SMILES: [Cu]123([N](=C(N(C)C)N(C)C)CC[N]3(CC[N]1=C(N(C)C)N(C)C)CC[N]2=C(N(C)C)N(C)C)ON=O.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Reaction of a Copper-Dioxygen Complex with Nitrogen Monoxide (.NO) Leads to a Copper(II)-Peroxynitrite Species
• Authors of publication: Debabrata Maiti; Dong-Heon Lee; Amy A. Narducci Sarjeant; Monita Y. M. Pau; Edward I. Solomon; Katya Gaoutchenova; Jörg Sundermeyer; Kenneth D. Karlin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 6700 - 6701
• a: 13.318 ± 0.002 Å
• b: 13.43 ± 0.003 Å
• c: 17.498 ± 0.003 Å
• α: 70.438 ± 0.018°
• β: 74.727 ± 0.015°
• γ: 60.84 ± 0.02°
• Cell volume: 2556.1 ± 1 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No