Information card for entry 4103088

Structure parameters

• Common name: U20Py6a
• Formula: K10 O134 P12 U20
• Calculated formula: K10 O134 P12 U20
• SMILES: [O]12[U]3456(=O)(=O)[O]2[U]2781([O]1[U]9%10%11(=O)(=O)(OP%12(=O)OP(=O)(O[U]%13%14%15(O%12)([O]%12[U]%16%17%18(=O)(=O)([O]%19[U]%20%21%22(=O)([O]%23[U]%24%25%26([O]%27[U]%28%29%30(=O)([O]%31[U]%32%33%34(=O)([O]%35[U]%36%37(=O)([O]%38[U]%39%40(OP(=O)(OP(=O)(O8)O%40)O7)([O]7[U]8%40(=O)(=O)([O]%41[O]8[U]8%42%41(=O)([O]%20[O]%218)(=O)[O]%33[O]%34%42)([O]%13[O]%14%40)[O]%397)([O]%36%38)(=O)=O)([O]%32%35)(=O)OP7(=O)OP(=O)(O[U]8%13([O]%14[O]%13[U]%13%20%14(OP(=O)(OP(=O)(O%29)O%13)O%30)(=O)(=O)[O]%13[U]%14%21%29(=O)([O]%30[U]%32%33(=O)(=O)([O]%14%30)([O]%14[U]%30%34(=O)(=O)([O]%35[O]%30[U]%30%36%35(=O)([O]%35[U]%38%39([O]%21[O]%29%38)(OP(=O)(OP(=O)(O%26)O%39)O%25)([O]%30%35)(=O)=O)(=O)OP(=O)(OP(=O)(O%17)O%36)O%18)([O]%10[O]%11%34)[O]%33%14)[O]5[O]6%32)(=O)[O]%20%13)(=O)(=O)([O]3[O]48)O7)O%37)([O]%28%31)=O)(=O)[O]%24%27)([O]%22%23)(=O)=O)(=O)[O]%16%19)[O]%15%12)(=O)=O)O9)[O]21)(=O)=O.[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].O.O.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: 29.819 ± 0.002 Å
• b: 27.014 ± 0.002 Å
• c: 26.777 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21570 ± 3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c e
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No