Information card for entry 4108368

Structure parameters

• Formula: C25 H51 N3 O2 S4 W
• Calculated formula: C25 H51 N3 O2 S4 W
• SMILES: [W]1(Sc2c(S1)cccc2)(=S)(=S)=O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.O=CN(C)C
• Title of publication: A Biomimetic Approach to Oxidized Sites in the Xanthine Oxidoreductase Family: Synthesis and Stereochemistry of Tungsten(VI) Analogue Complexes
• Authors of publication: Stanislav Groysman; Jun-Jieh Wang; Ranitendranath Tagore; Sonny C. Lee; Richard H. Holm
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 12794 - 12807
• a: 11.0172 ± 0.0007 Å
• b: 14.7202 ± 0.0009 Å
• c: 19.881 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3224.2 ± 0.3 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 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: 0.0254
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No