Information card for entry 4116533

Structure parameters

• Formula: H76 Na14 O110 P2 U2 W18
• Calculated formula: Na12.8 O110 P2 U2 W18
• SMILES: P123=[O][W]45(O[W]678([O]2[W]29(O[W]%10%11%12(O[W]%13(=O)([O]1%10[W]1(O%12)(=O)(O%13)O[W]%10%12([O]3[W](O2)(=O)(O%11)(=O)O%10)(=O)[O]2[U]3(=O)(=O)([O]=[W]%10%11%13([O]%14P%15%16=[O][W]%17(O[W]%18%19(=O)(O[W]%20%21%22([O]%15%18[W]%15(O%20)(=O)(O%19)O[W]%18%19([O]%16[W](O[W]%14(O%21)(=O)(O%11)=[O]3)(=O)(O%22)(=O)O%18)(=O)[O]3[U](=O)([O]=7)([O]=9)(=O)([O]=%19)[O]=[W]3(=O)(O%15)O%17)=O)O%10)(=O)(O%13)=O)=O)([O]=%12)[O]=[W]2(=O)(O1)O5)(O6)O4)=O)(=O)O8)=O)(=O)=O.[Na+].[Na+].O.[Na+].O.[Na+].O.[Na+].[Na+].O.[Na+].O.[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].O.[Na+].O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Cation-Directed Structure Changes in Polyoxometalate Chemistry. Equilibria between Isomers of Bis(9-tungstophosphatodioxouranate(VI)) Complexes
• Authors of publication: Kee-Chan Kim; Michael T. Pope
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 8512 - 8517
• a: 16.6797 ± 0.0008 Å
• b: 14.6412 ± 0.0007 Å
• c: 21.2925 ± 0.001 Å
• α: 90°
• β: 112.26 ± 0.001°
• γ: 90°
• Cell volume: 4812.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.061
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No