Information card for entry 4118876

Structure parameters

• Common name: tert-butyl-acylimido Vanadium trisanilide
• Chemical name: tris(3,5-dimethylphenyl(tertbutyl)amido)-(tertbutylacylimido)-Vanadium(V)
• Formula: C41 H63 N4 O V
• Calculated formula: C41 H63 N4 O V
• SMILES: [V](=NC(=O)C(C)(C)C)(N(c1cc(cc(c1)C)C)C(C)(C)C)(N(C(C)(C)C)c1cc(cc(c1)C)C)N(c1cc(cc(c1)C)C)C(C)(C)C
• Title of publication: Two-Step Binding of O2 to a Vanadium(III) Trisanilide Complex To Form a Non-Vanadyl Vanadium(V) Peroxo Complex
• Authors of publication: Anthony F. Cozzolino; Daniel Tofan; Christopher C. Cummins; Manuel Temprado; Taryn D. Palluccio; Elena V. Rybak-Akimova; Subhojit Majumdar; Xiaochen Cai; Burjor Captain; Carl D. Hoff
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 18249 - 18252
• a: 9.8729 ± 0.0019 Å
• b: 19.708 ± 0.004 Å
• c: 19.941 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3880 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Ambient diffracton pressure: 101.3 kPa
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No