Information card for entry 4336813

Structure parameters

• Formula: C40 H47 N2 O3 S2 V
• Calculated formula: C40 H47 N2 O3 S2 V
• SMILES: [V]12(SC(c3ccccc3)(Cc3[n]2c(ccc3)CC(S1)(c1ccccc1)c1ccccc1)c1ccccc1)(=O)=O.OC.[NH+](CC)(CC)CC
• Title of publication: Vanadium Thiolate Complexes for Efficient and Selective Sulfoxidation Catalysis: A Mechanistic Investigation
• Authors of publication: Nikita Hall; Maylis Orio; Adeline Jorge-Robin; Béatrice Gennaro; Caroline Marchi-Delapierre; Carole Duboc
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13424 - 13431
• a: 10.791 ± 0.002 Å
• b: 13.505 ± 0.003 Å
• c: 14.913 ± 0.002 Å
• α: 101.14 ± 0.01°
• β: 105.14 ± 0.02°
• γ: 108.55 ± 0.02°
• Cell volume: 1896.1 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No