Information card for entry 4108370

Structure parameters

• Formula: C26 H50 N2 O1.5 S3.5 W
• Calculated formula: C26 H52 N2 O1.5 S3.5 W
• 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: 21.347 ± 0.004 Å
• b: 9.5082 ± 0.0017 Å
• c: 16.045 ± 0.003 Å
• α: 90°
• β: 109.008 ± 0.003°
• γ: 90°
• Cell volume: 3079.1 ± 1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0505
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No