Information card for entry 4106274

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)([O]%12[U]%13%14%15(=O)(O[U]%16%17%18(O%13)(=O)([O]%13[U]%19%20(=O)(=O)([O]2[O]4%19)([O]2[U]4%19%21(=O)([O]%22[U]%23%24(O[U]%25%26%27(O%23)(=O)([O]%23[U]%28%29%30(=O)([O]%31[U]%32%33(O[U]%34%35(O%32)(=O)([O]%19[O]%21%34)(=O)[O]%19[U]%21%32([O]%16[O]%18%21)(=O)([O]%35%19)(=O)OO%32)(=O)(=O)([O]%28%31)[O]%16[U]%18%19([O]%21[U]%28%31%32(=O)(O[U]%34%35%36(=O)(O%28)([O]%28[U]%37%38%39(=O)(=O)([O]%40[U]%41%42(=O)(O[U]%43%44(O%41)(=O)([O]%41[U]%45%46(=O)(=O)([O]%31[O]%32%45)([O]%29[O]%30%46)[O]%43%41)([O]%29[U]%30%31(=O)([O]%44%29)([O]%26[O]%27%30)(=O)OO%31)=O)([O]%26[U]%27%29(=O)([O]%42%26)([O]%26[U]%30%31%32(O[U]%41%42(O%30)(=O)([O]%30[U]%43%44(=O)([O]%45[U]%46%47(O[U]%48%49(O%46)(=O)([O]%46[U]%50%51(=O)([O]%31[O]%32%50)(=O)([O]%48%46)[O]%38[O]%39%51)(=O)[O]%31[U]%32%38([O]%34[O]%36%32)(=O)([O]%49%31)(=O)OO%38)(=O)(=O)([O]%43%45)[O]%31[U]%32%34([O]%14[O]%15%32)(=O)([O]%47%31)(=O)OO%34)(=O)([O]%10[O]%11%44)[O]%41%30)(=O)[O]%10[U]%11%14([O]6[O]8%11)(=O)([O]%42%10)(=O)OO%14)(=O)(=O)[O]%27%26)(=O)OO%29)(=O)[O]%37%40)[O]%35%28)=O)(=O)[O]%18%21)(=O)([O]%33%16)(=O)OO%19)(=O)[O]%25%23)=O)(=O)(=O)([O]4%22)[O]4[U]68([O]3[O]56)(=O)([O]%244)(=O)OO8)(=O)[O]%202)[O]%17%13)=O)(=O)[O]9%12)[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: 19.196 ± 0.006 Å
• b: 20.634 ± 0.006 Å
• c: 35.074 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13892 ± 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: 0.1495
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1873
• Weighted residual factors for all reflections included in the refinement: 0.2077
• Goodness-of-fit parameter for all reflections included in the refinement: 0.819
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No