Information card for entry 4108366

Structure parameters

• Formula: C22 H42 Cl2 Mo N2 O3 S2
• Calculated formula: C22 H42 Cl2 Mo N2 O3 S2
• SMILES: [Mo]1(Sc2c(S1)c(Cl)ccc2Cl)(=O)(=O)=O.C([N+](CC)(CC)CC)C.[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: 13.2607 ± 0.0009 Å
• b: 14.9006 ± 0.001 Å
• c: 14.3014 ± 0.001 Å
• α: 90°
• β: 93.356 ± 0.001°
• γ: 90°
• Cell volume: 2821 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No