Information card for entry 4331969

Structure parameters

• Formula: C12 H42 N2 O23 S2 W5 Zr
• Calculated formula: C12 N2 O23 S2 W5 Zr
• SMILES: [W]1234(=O)O[W]567(=O)O[Zr]89%10([OH2])([OH2])([O]=S(C)C)O[W]%11(O1)(O5)(=O)O[W]1(O2)(=O)(O8)O[W](O3)(O6)(=O)(O9)[O]47%10%111.[N+](C)(C)(C)C.[N+](C)(C)(C)C.S(=O)(C)C.O
• Title of publication: Zirconium-Substituted Isopolytungstates: Structural Models for Zirconia-Supported Tungsten Catalysts
• Authors of publication: Carabineiro, Hugo; Villanneau, Richard; Carrier, Xavier; Herson, Patrick; Lemos, Francisco; Ramôa Ribeiro, Fernando; Proust, Anna; Che, Michel
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 1915 - 1923
• a: 14.8962 ± 0.0014 Å
• b: 10.8357 ± 0.0006 Å
• c: 21.9071 ± 0.0017 Å
• α: 90°
• β: 101.337 ± 0.006°
• γ: 90°
• Cell volume: 3467 ± 0.5 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 7
• 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: 0.0592
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for all reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0285
• Weighted residual factors for all reflections included in the refinement: 0.0285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0657
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No