Information card for entry 4106275

Structure parameters

• Formula: O168 U32
• Calculated formula: O168 U32
• SMILES: O=[U]12345(=O)O[U]678(O1)(=O)(=O)[O]1[U]9%10%11(=O)([O]%12[U]%13%14%15(=O)(O[U]%16%17%18(O%13)(=O)([O]%13[U]%19%20(=O)([O]2[O]4%19)(O[U]24%19(=O)([O]%21[U]%22%23(O[U]%24%25%26(O%22)(=O)([O]%22[U]%27%28%29(=O)([O]%30[U]%31%32(O[U]%33%34(O%31)(=O)([O]4[O]%19%33)(=O)[O]4[U]%19%31(=O)([O]%16[O]%18%19)(=O)([O]%344)OO%31)(=O)(=O)([O]%27%30)[O]4[U]%16%18(=O)([O]%19[U]%27%30%31(=O)(O[U]%33%34%35(=O)(O%27)([O]%27[U]%36%37%38(=O)([O]%39[U]%40%41(=O)(O[U]%42%43(O%40)(=O)([O]%40[U]%44(=O)([O]%30[O]%31%44)(O%28)(=O)([O]%42%40)O%29)([O]%28[U]%29%30(=O)(=O)([O]%43%28)([O]%25[O]%26%29)OO%30)=O)([O]%25[U]%26%28(=O)(=O)([O]%41%25)([O]%25[U]%29%30%31(O[U]%40%41(O%29)(=O)([O]%29[U]%42(=O)([O]%43[U]%44%45(O[U]%46%47(O%44)(=O)([O]%44[U]%48(=O)([O]%30[O]%31%48)(=O)([O]%46%44)(O%37)O%38)(=O)[O]%30[U]%31%37(=O)([O]%33[O]%35%31)(=O)([O]%47%30)OO%37)(=O)(=O)([O]%42%43)[O]%30[U]%31%33(=O)([O]%14[O]%15%31)(=O)([O]%45%30)OO%33)(=O)(O%10)([O]%40%29)O%11)(=O)[O]%10[U]%11%14(=O)([O]6[O]8%11)(=O)([O]%41%10)OO%14)(=O)(=O)[O]%26%25)OO%28)(=O)[O]%36%39)([O]%34%27)=O)=O)(=O)[O]%16%19)(=O)([O]%324)OO%18)(=O)[O]%24%22)=O)(=O)(=O)([O]2%21)[O]2[U]46(=O)([O]3[O]54)(=O)([O]%232)OO6)(=O)O%20)(=O)[O]%17%13)=O)(=O)[O]9%12)(=O)[O]71
• Title of publication: Rapid Self-Assembly of Uranyl Polyhedra into Crown Clusters
• Authors of publication: Ginger E. Sigmon; Peter C. Burns
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 9137 - 9139
• a: 19.078 ± 0.005 Å
• b: 20.728 ± 0.006 Å
• c: 35.208 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13923 ± 7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 2
• Space group number: 71
• Hermann-Mauguin space group symbol: I m m m
• Hall space group symbol: -I 2 2
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No