Information card for entry 4120219

Structure parameters

• Formula: C36 H54 N3 O V
• Calculated formula: C36 H54 N3 O V
• SMILES: CC(C)(C)N([V](=O)(N(C(C)(C)C)c1cc(cc(c1)C)C)N(C(C)(C)C)c1cc(cc(c1)C)C)c1cc(cc(c1)C)C
• Title of publication: Thermodynamic and Kinetic Study of Cleavage of the N-O Bond of N-Oxides by a Vanadium(III) Complex: Enhanced Oxygen Atom Transfer Reaction Rates for Adducts of Nitrous Oxide and Mesityl Nitrile Oxide
• Authors of publication: Taryn D. Palluccio; Elena V. Rybak-Akimova; Subhojit Majumdar; Xiaochen Cai; Megan Chui; Manuel Temprado; Jared S. Silvia; Anthony F. Cozzolino; Daniel Tofan; Alexandra Velian; Christopher C. Cummins; Burjor Captain; Carl D. Hoff
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 11357 - 11372
• a: 24.0912 ± 0.0009 Å
• b: 24.0912 ± 0.0009 Å
• c: 24.0912 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13982.2 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 220
• Hermann-Mauguin space group symbol: I -4 3 d
• Hall space group symbol: I -4bd 2c 3
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No