Information card for entry 4119660

Structure parameters

• Common name: [Ni(TP CF3Me)mCPBA]
• Chemical name: [(3-Chloroperbenzoato){Hydrotris(5-methyl-3-(trifluoro) methylpyrazoryl)borato}nickel(II)]
• Formula: C22 H17 B Cl F9 N6 Ni O3
• Calculated formula: C22 H17 B Cl F9 N6 Ni O3
• SMILES: [Ni]123([O]=C(OO1)c1cc(Cl)ccc1)[n]1n(c(C)cc1C(F)(F)F)[BH](n1[n]2c(C(F)(F)F)cc1C)n1[n]3c(cc1C)C(F)(F)F
• Title of publication: Structural Characterization and Oxidation Reactivity of a Nickel(II) Acylperoxo Complex
• Authors of publication: Jun Nakazawa; Shota Terada; Masaki Yamada; Shiro Hikichi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 6010 - 6013
• a: 10.4186 ± 0.0001 Å
• b: 11.087 ± 0.0001 Å
• c: 13.087 ± 0.0001 Å
• α: 83.055 ± 0.007°
• β: 66.988 ± 0.004°
• γ: 68.919 ± 0.005°
• Cell volume: 1297.93 ± 0.06 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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 all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No