Information card for entry 4103089

Structure parameters

• Common name: U20Py6b
• Formula: K14 O132 P12 U20
• Calculated formula: K14 O132 P12 U20
• SMILES: [O]12[O]3[U]4561(=O)(=O)[O]1[U]789([O]%10[U]%11%12%13(=O)([O]%14[U]%15%16%17([O]%18[U]%1923([O]2[O]%19[U]3%19%202([O]2[O]3[U]3%21%222(=O)(=O)[O]2[U]%23%24%25([O]%26[U]%27%28%29(=O)([O]%30[U]%31%32([O]%33[U]%34%35(=O)([O]5[O]6%34)(=O)([O]%32%33)OP5(=O)OP(=O)(O[U]6%32%33([O]%34[U]%36%37(=O)(OP(=O)(OP(O%36)(O9)=O)O8)([O]8[U]9%36%38(=O)(=O)([O]%39[U]%40%41(=O)(OP(=O)(OP(O%40)(=O)O%13)O%11)([O]9%39)([O]9[U]%11%13([O]%39[U]%40%42([O]%43[U]%44%45(=O)([O]%46[O]%44[U]%44%47%46([O]6[O]%32%44)(=O)(=O)OP(=O)(OP(=O)(O%47)O%29)O%27)([O]%40%43)(=O)[O]%36[O]%38%45)(=O)([O]%11%39)(=O)OP(=O)(OP(=O)(O%25)O%42)O%24)(=O)([O]%419)(=O)OP6(OP(O[U]9%11(=O)([O]%21[O]%22%11)([O]%16[O]%179)(=O)O6)(=O)O%13)=O)=O)[O]%378)([O]%33%34)=O)(=O)(=O)O5)O%35)([O]%19[O]%20%31)([O]%28%30)(=O)=O)([O]%23%26)=O)(=O)([O]32)=O)(=O)=O)([O]%15%18)(=O)=O)([O]%12%14)(=O)=O)([O]7%10)=O)(=O)([O]41)=O.[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].O.O
• Title of publication: Uranium Pyrophosphate/Methylenediphosphonate Polyoxometalate Cage Clusters
• Authors of publication: Jie Ling; Jie Qiu; Ginger E. Sigmon; Matthew Ward; Jennifer E. S. Szymanowski; Peter C. Burns
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 13395 - 13402
• a: 35.968 ± 0.005 Å
• b: 18.094 ± 0.002 Å
• c: 31.033 ± 0.005 Å
• α: 90°
• β: 115.851 ± 0.004°
• γ: 90°
• Cell volume: 18175 ± 4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No