Information card for entry 4108372

Structure parameters

• Formula: C32 H39 N O S4 Si W
• Calculated formula: C32 H39 N O S4 Si W
• SMILES: [W]1(=S)(=S)(Sc2c(S1)cccc2)O[Si](c1ccccc1)(c1ccccc1)c1ccccc1.[N+](CC)(CC)(CC)CC
• 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: 9.2753 ± 0.0009 Å
• b: 9.9505 ± 0.001 Å
• c: 20.736 ± 0.002 Å
• α: 79.19 ± 0.002°
• β: 88.356 ± 0.002°
• γ: 64.132 ± 0.001°
• Cell volume: 1688.4 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No