Information card for entry 4105385

Structure parameters

• Chemical name: Sodium tetraproply uranyl peroxide
• Formula: C108 H234 N9 Na11.2 O109 U20
• Calculated formula: C108 N9 Na11.19 O108 U20
• SMILES: [U]123456([O]78[Na]9%10%11[O]%12%13[U]%14%15%16%17([O]%18[U]%19%20%21%22(=O)([O]%23[U]%24%25%26%27([O]%28%29[Na]%307%12[O]7%19[Na]%12%19%13[O]%13%31[U]%32%33%34%35%36(=O)[O]%37[U]%38%39%40([O]%14[O]%15%39)([O]%14[U]%15%39%41%42(=O)([O]%43[U]%44%45%46([O]%47[U]%48%49%50%51(=O)([O]%45%47)[O]%45[O]%51[U]%47%51%52%53%45(=O)[O]%45[U]%54%55([O]%25[O]%27%54)([O]%25%30[Na]%27%308[O]8%49[Na]%49%54%56[O]%57%58[Na]%598([O]9%39[Na]8%31([O]%11%12%40)[O]9%11[U]%12%31%39%40([O]%60[U]%61%62%63([O]%598[Na]8%589[O]9%58[U]%59%64%65%66([O]%67[U]%68%69%70([O]%71[U]%72%73%57([O]%48[O]%50%72)(=O)([O]%61[O]%62%73)[O]%70%71)([O]%48[U]%50%57%61([O]%51[O]%52%57)([O]%51[U]%52%57%62(=O)([O]%24[O]%26%52)([O]%24[U]%26%52%70([O]%71[U]%72%73(=O)([O]%52%71)([O]%34[O]%35%73)([O]%21[O]%22%72)[O]%21%19[Na]%13%11%58[O]%11%70[Na]%139([O]%498%69)[O]%62([Na]%28%25([O]%53%30%54)[O]%56%61%13)[Na]%297%21%11)([O]%57%24)([O]%59[O]%64%26)=O)[O]%50%51)(=O)[O]%68%48)(=O)[O]%65%67)(=O)[O]%31[O]%39%66)([O]%41[O]%42%63)(=O)[O]%12%60)([O]%33[O]%36%40)=O)[O]%10%46%27)([O]5[O]6%55)([O]%47%45)=O)([O]%15%43)([O]2[O]3%44)=O)[O]%38%14)(=O)[O]%32%37)([O]%20%23)=O)[O]%17%18)([O]1[O]4%16)=O)=O.O.O.O.O.O.[N+](CCC)(CCC)(CCC)CCC.[N+](CCC)(CCC)(CCC)CCC.[N+](CCC)(CCC)(CCC)CCC.[N+](CCC)(CCC)(CCC)CCC.[N+](CCC)(CCC)(CCC)CCC.O.O.O.[N+](CCC)(CCC)(CCC)CCC.[N+](CCC)(CCC)(CCC)CCC.[N+](CCC)(CCC)(CCC)CCC.[N+](CCC)(CCC)(CCC)CCC
• Title of publication: Uranyl-Peroxide Interactions Favor Nanocluster Self-Assembly
• Authors of publication: Ginger E. Sigmon; Jie Ling; Daniel K. Unruh; Laura Moore-Shay; Matthew Ward; Brittany Weaver; Peter C. Burns
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 16648 - 16649
• a: 34.939 ± 0.013 Å
• b: 19.099 ± 0.007 Å
• c: 35.944 ± 0.013 Å
• α: 90°
• β: 113.625 ± 0.008°
• γ: 90°
• Cell volume: 21975 ± 14 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1299
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No