Information card for entry 7003562

Structure parameters

• Formula: C12 H10 Mo2 O9 S2
• Calculated formula: C12 H10 Mo2 O9 S2
• SMILES: [Mo]123([S]=C4C([O]2[Mo]2([S]=C5C=COC(=C5[O]32)C)(O1)(=O)=O)=C(OC=C4)C)(=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: 31.3625 ± 0.0003 Å
• b: 8.86 ± 0.0001 Å
• c: 12.3099 ± 0.0001 Å
• α: 90°
• β: 108.783 ± 0.0006°
• γ: 90°
• Cell volume: 3238.4 ± 0.06 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.0476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No