Information card for entry 7003560

Structure parameters

• Formula: C12 H11 Mo O6.5 S2
• Calculated formula: C12 H11 Mo O6.5 S2
• SMILES: [Mo]12([S]=C3C=COC(=C3O1)C)([S]=C1C(O2)=C(OC=C1)C)(=O)=O.O
• Title of publication: Biologically relevant O,S-donor compounds. Synthesis, molybdenum complexation and xanthine oxidase inhibition
• Authors of publication: Chaves, Sílvia; Gil, Marco; Canário, Sónia; Jelic, Ratomir; Romão, Maria João; Trincão, José; Herdtweck, Eberhardt; Sousa, Joana; Diniz, Carmen; Fresco, Paula; Santos, M. Amélia
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 13
• Pages of publication: 1773 - 1782
• a: 9.8133 ± 0.0002 Å
• b: 10.9684 ± 0.0002 Å
• c: 14.5117 ± 0.0003 Å
• α: 103.873 ± 0.001°
• β: 106.201 ± 0.001°
• γ: 90.026 ± 0.001°
• Cell volume: 1452.4 ± 0.05 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No