Information card for entry 7043492

Structure parameters

• Formula: C37 H58 Cl N2 O3 V
• Calculated formula: C37 H58 Cl N2 O3 V
• SMILES: [V]123(Cl)(Oc4c(C(C)(C)C)cc(C(C)(C)C)cc4C[N]3(C[C@H]3[N]2(CC)CCC3)Cc2c(O1)c(cc(C(C)(C)C)c2)C(C)(C)C)=O
• 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: 9.997 ± 0.002 Å
• b: 12.56 ± 0.003 Å
• c: 28.755 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3610.5 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1292
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No