Information card for entry 4105617

Structure parameters

• Formula: C68 Cl4 N4 O40 Si V2 W10
• Calculated formula: C68 Cl4 N4 O40 Si V2 W10
• SMILES: [W]1234(O[W]567(O[W]89%10(O[V]%11%12(=O)O[V]%13(=O)(O[W]%14%15(O2)(=O)[O]2[W]%16(O[W]%17%18%19(O[W]%20(O[W]%21(O[W](=O)(O%17)(O%12)([O]9[Si]2([O]%18%20%21)[O]45[W](O3)(=O)(O8)(O%15)O7)O%10)(=O)(O6)O%19)(=O)(O1)O%16)=O)(O%14)(=O)O%13)O%11)=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: 35.6802 ± 0.0004 Å
• b: 35.6802 ± 0.0004 Å
• c: 16.9427 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21569.4 ± 0.4 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: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No