Information card for entry 7043495

Structure parameters

• Formula: C37 H58 Cl N2 O4 V
• Calculated formula: C37 H58 Cl N2 O4 V
• SMILES: [V]1234(Cl)(Oc5c(C(C)(C)C)cc(C(C)(C)C)cc5C[N]4(Cc4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)C[C@H]1[N]3(CC)CCC1)OO2
• 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: 14.468 ± 0.011 Å
• b: 7.746 ± 0.005 Å
• c: 17.587 ± 0.013 Å
• α: 90°
• β: 112.27 ± 0.02°
• γ: 90°
• Cell volume: 1824 ± 2 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: 0.2538
• Residual factor for significantly intense reflections: 0.1199
• Weighted residual factors for significantly intense reflections: 0.2684
• Weighted residual factors for all reflections included in the refinement: 0.3221
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No