Information card for entry 4116534

Structure parameters

• Formula: H94 N14 O91 P2 U2 W18
• Calculated formula: O105 P2 U2 W18
• SMILES: [W]1234([O]56[W]78(O1)(=O)O[W]15(=O)(O3)O[W]35([O]9[W](O[W]%10%11([O]%12[W]%13(=O)(O4)(O[U]4%14(=O)(=O)(O%11)[O]%11[W]%15%16([O]%17[W]%18(=O)(O[W]%19%20%21([O]%22%23[W]%24(O%19)(=O)(O[W]%19%22(=O)(O%21)O[W]%21%22%25([O]([W]%11(=O)(O%24)(O%14)O%21)=P%17%23[O]%11[W]%14([O]%22[U]%17(=O)(=O)(O[W]%21([O]([W](O2)(=O)(O%21)(O%13)O%17)=P69%12)(O5)(=O)O1)(O%25)O%14)(=O)(O%19)O[W]%11(O%20)(=O)(O%18)=O)=O)O%15)=O)(=O)O%16)(=O)O4)O%10)(O7)=O)(=O)(O8)(=O)O3)(=O)=O)=O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.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: 12.601 ± 0.0017 Å
• b: 20.175 ± 0.003 Å
• c: 35.124 ± 0.008 Å
• α: 90°
• β: 99.056 ± 0.019°
• γ: 90°
• Cell volume: 8818 ± 3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No