Information card for entry 7231071

Structure parameters

• Formula: C3.5 As4 Na7.5 O186.5 U2 W40
• Calculated formula: C3.5 As4 Na7.5 O186.5 U2 W40
• SMILES: [U]1234567[O]=[W]89%10(O[W]%11%12%13(O[W]%14%15([O]%16%11[W]%11(=O)(O[W]%17%18%19([O]%20%21[W](O%14)(=O)(O[W]%14%20(O%17)(O[W]%17%20(O[W]%22([O]%17([W](=O)(O%22)(O%18)(O%20)O%11)[As]%16%21)(=O)(O%10)O%12)(=O)O[W]%10%11(=[O][U]%12%16([O]=CO3)(OC=[O]7)([O]=CO1)([O]=[W]137(O[W]%17%18([O]%20%21[W]%22%23(O[W]%24(O[W]%25%26%27([O]%28%29[W]%30%31(O%25)(O[W]%25%28(=O)(O[W]%28%32%33(O[W]%34(O[W]%35([O]%28%34[As]%29[O]%28%29[W]%34(O[W]%28(O[W]%29(O%34)(O%35)(=O)=O)(O[W]%28(O[W]%29%34%35([O]%36%37[W]%38(O%34)(O[W]%34%36(O[W]%36%39%40(O[W]%41%42([O]%43%44[W](O[W]%43(=O)(O8)(O%42)O%38)(O%41)(=O)(O[W]8(=O)([O]%36([W](=O)(O%29)(O%39)(O%28)O8)[As]%37%44)(O%40)=[O]4)=[O]5)(=O)O%34)=O)(O%35)=O)(O9)=O)=O)(O%30)(=[O]6)=O)(=O)O%31)(=O)(O%33)O%25)(O%32)(=O)=O)(=O)(O%24)O%27)=O)O%26)=O)=O)(=[O]%12)(O[W]45([O]68[W]9(O%10)(O4)(=O)O[W]46(O5)(=O)O[W]5(O[W]%20(O%17)(=O)(O4)O%23)([O]1([W](O%11)(O3)(O5)(=O)O9)[As]%218)(O7)=O)(O%22)=O)=O)(=O)O%18)(=O)=[O]%16)=O)O2)(O%14)=O)=O)(=O)O%19)=O)(O%15)O%13)(=O)=O)=O)=O.[Na+].[Na+].[Na+].[Na+].O.O.O.O.[Na+].O.O.[Na+].O.O.O.[Na+].[Na+].O.O.O.O.O=C[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: 19.5645 ± 0.0007 Å
• b: 26.6677 ± 0.001 Å
• c: 38.3039 ± 0.0015 Å
• α: 106.064 ± 0.002°
• β: 96.373 ± 0.002°
• γ: 90.129 ± 0.002°
• Cell volume: 19074.3 ± 1.3 ų
• Cell temperature: 99.97 K
• Ambient diffraction temperature: 99.97 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1385
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No