Information card for entry 7025956

Structure parameters

• Common name: U44a
• Formula: Li6 Na8 O262 U44
• Calculated formula: Li6 Na8 O262 U44
• SMILES: [U]123456(=O)O[U]789%10(O2)(=O)[O]2[O]%10[U]2%10%11%12(=O)(=O)O[U]2%13%14%15(=O)(O%10)[O]%10[U]%16%17%18%19([O]%15%10)(=O)O[U]%10%15%20%21(O%17)(=O)[O]%17[U]%22%23%24%25([O]%21%17)(=O)O[U]%17%21(O%22)([O]%12[O]%11%17)(=O)(=O)[O]%11[U]%12%17%22(=O)(=O)([O]%21%11)O[U]%11%21%26%27(O%12)(=O)[O]%12[U]%28%29%30%31([O]%11%12)(=O)[O]%11[U]%12%32%33%34([O]%29%11)(=O)[O]%11[U]%29%35%36(=O)([O]%34%11)([O]%21[O]%26%36)O[U]%11%21%26%34(O%29)(=O)[O]%29[U]%36%37%38(=O)(=O)([O]%34%29)O[U]%29%34%39%40(O%36)(=O)[O]%36[U]%41%42%43%44([O]%39%36)(=O)O[U]%36%39%45%46(O%41)(=O)[O]%41[U]%47%48%49%50([O]%36%41)(=O)O[U]%36%41(O%47)([O]%37[O]%38%36)(=O)(=O)[O]%36[U]%37%38(O[U]%47%51%52(O%37)([O]5[O]6%51)(=O)[O]5[U]6%37%51%53([O]5%47)(=O)[O]5[U]%47%54%55([O]1[O]4%55)([O]5%51)(=O)O[U]145%51(O%47)(=O)[O]%47[U]%55%56%57%58([O]1%47)(=O)O[U]1%47%59(O%55)([O]7[O]9%59)(=O)[O]7[O]1[U]197([O]%17[O]1%22)(=[O][Li]([O]=8)([O]=%47)([OH2])[OH2])(=O)O[U]178([O]%29[O]7%40)(O9)(=O)[O]7[U]9%17%22([O]%42[O]%44%22)(=O)([O]87)O[U]78%22([O]%56[O]7%58)(O9)(=O)=[O][Na]79%29%40([O]=%57)([O]=4)[O]=[U]4%42%44([O]8[O]%22%44)(=O)([O]5[O]%51%42)O[U]58%22(=O)(O4)([O]%45[O]%46%22)=[O][Na]4%22([O]=%50)([O]=%39)([O]=[U]%39%42([O]%48[O]%49%39)(O6)(O%53)([O]5[O]8%42)=O)([OH2][Na]([O]=%17)([O]=%34)([O]=%43)([O]94)([OH2]%29)[O]=1)[O]7[Na]([O]=3)([O]=%37)([O]=%54)([OH2]%40)([OH2]%22)[O]=%52)(=O)(=O)([O]%41%36)[O]1[U]3456(=O)([O]1%38)O[U]178(O3)(=O)([O]2[O]1%13)[O]1[O]8[U]2389([O]%18[O]9%16)(=O)O[U]19%13%16(O8)(=O)[O]1[U]8%17%18(O[U]%22%29(O8)([O]%11[O]%26%22)([O]5[O]6%29)(=O)=[O][Li]([O]=4)([O]=%21)([OH2])[OH2])([O]1%13)(=O)[O]1[U]45(O%12)(O%33)(=O)([O]1%18)=[O][Na]168%11([O]=%17)([O]=3)[O]=[U]3%12%13([O]9[O]%16%12)(=O)([O]5[O]4%13)O[U]459(=O)(O3)([O]%20[O]9%10)=[O][Na]39([O]=%25)([O]=%15)([O]=[U]%10%12([O]%23[O]%24%10)(O%28)(O%30)([O]4[O]5%12)=O)([OH2][Na]([O]=7)([O]=2)([O]=%14)([O]=%19)([O]19)[OH2]6)[O]8[Na]([O]=%35)([O]=%31)([O]=%32)([OH2]%11)([OH2]3)[O]=%27.[Li]([OH2])([OH2])([OH2])[OH2].[Li]([OH2])([OH2])([OH2])[OH2].[Li]([OH2])([OH2])([OH2])[OH2].[Li]([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O.O.O.O.O
• Title of publication: Uranyl peroxide closed clusters containing topological squares.
• Authors of publication: Unruh, Daniel K.; Burtner, Alicia; Pressprich, Laura; Sigmon, Ginger E.; Burns, Peter C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 25
• Pages of publication: 5807 - 5813
• a: 19.5335 ± 0.0019 Å
• b: 19.852 ± 0.002 Å
• c: 28.963 ± 0.003 Å
• α: 89.418 ± 0.002°
• β: 71.838 ± 0.002°
• γ: 61.544 ± 0.002°
• Cell volume: 9252.8 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1175
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 0.613
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No