Information card for entry 1518155

Structure parameters

• Formula: C21 H20 B2 Cr F8 N5 O2
• Calculated formula: C21 H20 B2 Cr F8 N5 O2
• SMILES: [Cr]1234([F]B(F)(F)F)OC(=O)c5[n]3c(C[N]1(Cc1[n]2cccc1)Cc1[n]4cccc1)ccc5.[B](F)(F)(F)[F-].N#CC
• 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: 9.683 ± 0.004 Å
• b: 22.83 ± 0.008 Å
• c: 11.317 ± 0.004 Å
• α: 90°
• β: 104.712 ± 0.004°
• γ: 90°
• Cell volume: 2419.7 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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 all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No