Information card for entry 7701432

Structure parameters

• Formula: C20 H18 N6 O8 S V
• Calculated formula: C20 H18 N6 O8 S V
• Title of publication: New V(IV)O-complexes for oxidative desulfurization of refractory sulfur compounds in fuel: synthesis, structure, reactivity trend and mechanistic studies
• Authors of publication: Tshentu, Zenixole; Dembaremba, Tendai; Correia, Isabel; Pessoa, João Costa; Gerber, Wilhelmus Jacobus; Kuznetsov, Maxim L.; Hosten, Eric Cyriel; Ogunlaja, Adeniyi
• Journal of publication: Dalton Transactions
• Year of publication: 2019
• a: 13.8817 ± 0.0005 Å
• b: 13.0525 ± 0.0005 Å
• c: 13.1235 ± 0.0005 Å
• α: 90°
• β: 108.646 ± 0.002°
• γ: 90°
• Cell volume: 2253.05 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No