Information card for entry 7231070

Structure parameters

• Formula: C3.5 As4 Na13 O226 U4 W40
• Calculated formula: C3.5 As4 Na13 O226 U4 W40
• SMILES: [U]123456(O[U]789([O]=CO3)([O]=[W]3%10%11(O[W]%12%13%14(O[W]%15%16%17(O[W]%18%19%20(=O)[O]%21%17[As]%17[O]%11%14[W](O%12)(=O)(O3)(O[W]3%11(O%18)([O]%12%17[W](O%10)(=[O]8)(O[W]8%12(O[W]%21(O%16)(O%19)(O[W]%10%12(O[W]%14%16%17(O[W]%18%19%21(O[W]%22%23%24(O[W]%25%26%27(O[W]%28%29%30(=O)[O]%31%27[As]%27[O]%32%33[W]%34%35(O[W]%33(O%25)(O[W]%32(=[O]1)(=O)(O%34)O[W]1%25([O]%32%27[W](O%35)(O%28)(O[W]%27%32(O[W]%31(O%26)(O%29)(O[W]%26%28(O[W]%29%31%32(O[W]%33%34%35(O[W]%36(O%15)(=[O][U]%15%37%38(O[U]%39([O]=%22)([O]=[W]%22%40%41(O[W]%42%43([O]%44%45[As]%46[O]%47%40[W](O%18)(O%22)(O[W]%18%47(O[W](O%19)(=O)([O]%14%21%46)(O[W]%45(O%18)(O[W]%44(O%16)(O%42)(O%12)=O)(=O)O%43)O%17)(=O)O%41)(O%24)=O)(=[O]%39)=O)=O)([O]=CO%15)(=O)(OC=[O]%37)[O]=%10)([O]=[W]%10%12%14(O[W]%15%16([O]%17%18[As]%19[O]%21%12[W](O%33)(O%10)(O[W]%10%21(O[W](O%34)(=O)([O]%29%35%19)(O[W]%18(O%10)(O[W]%17(O%31)(O%15)(O%28)=O)(=O)O%16)O%32)(=O)O%14)(O%36)=O)(=[O]%38)=O)=O)(=O)[O]=%26)(O%13)=[O]7)=O)=O)(O%27)=[O]6)=O)(O1)=O)(=O)O%25)(=[O]5)=O)(O%23)=O)(=O)O%30)=O)=[O]2)=O)=O)(O8)=[O]9)=O)(O3)=O)(=O)O%11)=O)O%20)=O)=O)=O)(OC=[O]4)=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Complexation of tetravalent uranium cations by the As4W40O140 cryptand
• Authors of publication: DUFAYE, Maxime; Duval, Sylvain; Hirsou, Bastien; Stoclet, Grégory; Loiseau, Thierry
• Journal of publication: CrystEngComm
• Year of publication: 2018
• a: 23.184 ± 0.002 Å
• b: 29.532 ± 0.003 Å
• c: 14.5168 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9939.2 ± 1.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 59
• Hermann-Mauguin space group symbol: P m m n :2
• Hall space group symbol: -P 2ab 2a
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No