Information card for entry 4105616

Structure parameters

• Formula: C68 Cl4 N4 O39 Si V2 W10
• Calculated formula: C68 Cl4 N4 O39 Si V2 W10
• SMILES: [W]1234(O[W]567(O[W]89%10(=O)O[V]%11(O[V]%12(=O)O[W]%13%14(O1)(=O)O[W]1%15(O%12)(O[W]%12%16(O[W]%17%18(O[W]%19(O%11)(=O)(O8)[O]9[Si]([O]%13%15)([O]%16%18[W](O%19)(O%12)(O1)(=O)O%17)[O]47[W](O%10)(O%14)(O5)(O2)=O)(=O)O6)(=O)O3)=O)=O)=O)=O.ClCCCl.ClCCCl.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Heterolytic Dissociation of Water Demonstrated by Crystal-to-Crystal Core Interconversion from (μ-Oxo)divanadium to Bis(μ-hydroxo)divanadium Substituted Polyoxometalates
• Authors of publication: Kazuhiro Uehara; Noritaka Mizuno
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 1622 - 1625
• a: 35.6567 ± 0.0001 Å
• b: 35.6567 ± 0.0001 Å
• c: 16.9867 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21596.9 ± 0.15 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 7
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No