Information card for entry 7043494

Structure parameters

• Formula: C41 H68 Cl N2 O3 V
• Calculated formula: C41 H68 Cl N2 O3 V
• SMILES: [V]123(Cl)Oc4c(C[N]2(Cc2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)C[C@H]1[N]3(CCC1)CC)cc(cc4C(C)(C)C)C(C)(C)C.O(CC)CC
• Title of publication: Radical reactions of diamine bis(phenolate) vanadium(III) complexes. Solid state binding of O2 to form a vanadium(V) peroxo complex
• Authors of publication: Barroso, Sonia; Coelho, Ana M.; Adão, Pedro; Calhorda, Maria Jose; Martins, Ana M.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 14.333 ± 0.0008 Å
• b: 8.356 ± 0.0004 Å
• c: 17.339 ± 0.0009 Å
• α: 90°
• β: 100.892 ± 0.003°
• γ: 90°
• Cell volume: 2039.22 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No