Information card for entry 4103091

Structure parameters

• Common name: U24PCP12
• Formula: C12 O168 P24 U24
• Calculated formula: C12 O168 P24 U24
• SMILES: C1P2(O[U]3456(=O)([O]7[U]89%10(=O)([O]37)(=O)OP3(=O)CP(=O)(O%10)O[U]7%10%11([O]%12[U]%13%14%15(OP%16(CP(=O)(O[U]%17%18%19([O]%20[U]%21(O2)(=O)(=O)([O]2[O]%21[U]%21%22%232(OP2(O[U]%24%25%26([O]%27[U]%28%29%30(=O)([O]%26%27)(OP%26(=O)CP(=O)(O[U]%27%31%32(=O)([O]%33[U]%34%35([O]%36[U]%37%38%39([O]%40[U]%41%42(OP%43(=O)CP(=O)(O[U]%44%45%46(O%43)([O]%43[O]%46[U]%46%47%43(OP%43(=O)CP(=O)(O%47)O[U]%47%48([O]%10[O]%11%48)([O]%43)(=O)([O]%10[U]%11%43(=O)([O]%13[O]%14%11)(=O)(OP(=O)(CP(=O)(O%43)O%39)O%38)[O]%47%10)=O)([O]%10[O]%46[U]%11%13%14%10(OP%10(=O)CP(=O)(O%14)O[U]%14%38([O]%39[U]%43%46([O]4[O]5%43)(=O)(OP4(=O)CP(=O)(O[U]5%43(=O)([O]%24[O]%255)(=O)(O4)[O]4[U]5%24([O]%28[O]%295)(OP5(=O)CP(=O)(O[U]%25%28([O]%44[O]%45%25)(O5)([O]%11[O]%13%28)(=O)=O)O%24)(=O)(=O)[O]%434)O%46)(=O)[O]%38%39)([O]%10)(=O)([O]8[O]9%14)=O)(=O)=O)(=O)=O)(=O)=O)O%42)(=O)([O]%27[O]%32%41)(=O)[O]%37%40)(=O)([O]%34%36)=O)(OP4(CP(=O)(O[U]58(O4)([O]%17[O]%198)([O]%21[O]%225)(=O)=O)O%35)=O)(=O)(=O)[O]%31%33)(=O)O%26)O%30)=O)(=O)(=O)OP(=O)(C2)O%23)=O)(=O)=O)([O]%18%20)OP1(=O)O6)(O%16)(=O)=O)O%15)=O)(=O)(=O)[O]7%12)(=O)(O3)=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: 25.237 ± 0.0008 Å
• b: 25.237 ± 0.0008 Å
• c: 21.9026 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13949.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No