Information card for entry 1518154

Structure parameters

• Formula: C22 H22.5 B Cl Cr F4 N4.5 O3
• Calculated formula: C22 H17 B Cl Cr F4 N4.5 O3
• Title of publication: Formation and characterization of a reactive chromium(v)‒oxo complex: mechanistic insight into hydrogen-atom transfer reactions
• Authors of publication: Kotani, Hiroaki; Kaida, Suzue; Ishizuka, Tomoya; Sakaguchi, Miyuki; Ogura, Takashi; Shiota, Yoshihito; Yoshizawa, Kazunari; Kojima, Takahiko
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 945
• a: 14.5572 ± 0.0008 Å
• b: 13.9044 ± 0.0008 Å
• c: 24.0822 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4874.5 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No