Information card for entry 4115338

Structure parameters

• Formula: C64 H67 B2 Cl0 Cr F24 N8 O
• Calculated formula: C64 H67 B2 Cr F24 N8 O
• SMILES: [Cr]12([n]3n([BH](n4[n]1c(C(C)(C)C)cc4C)n1[n]2c(C(C)(C)C)cc1C)c(cc3C(C)(C)C)C)([n]1[nH]c(C(C)(C)C)cc1C)O.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(C(F)(F)F)c1)C(F)(F)F
• Title of publication: Hydrogen Atom Abstraction by a Chromium(IV) Oxo Complex Derived from O2
• Authors of publication: Kun Qin; Christopher D. Incarvito; Arnold L. Rheingold; Klaus H. Theopold
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 14008 - 14009
• a: 18.8242 ± 0.0009 Å
• b: 19.6196 ± 0.0009 Å
• c: 19.2891 ± 0.0009 Å
• α: 90°
• β: 100.05 ± 0.001°
• γ: 90°
• Cell volume: 7014.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.0889
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No