Information card for entry 4341829

Structure parameters

• Common name: U50W6P21
• Formula: O331 P21 U50 W6
• Calculated formula: O331 P21 U50 W6
• SMILES: [U]12345([O]6[U]78([O]16)([O]1[U]69%10([O]%11[U]%12%13%14%15([O]%16[U]%17%18%19([O]%20[U]%21%22(=O)([O]%23[U]%24%25%26([O]%27[U]%28%29([O]%25%27)([O]%25[U]%27%30%31(O[U]%32%33%34%35([O]([U]%36%37%38%39([O]%32P(=O)([O]%35[U]%32%35%40%41(=O)([O]%42[U]%43%44%45(=O)(=O)([O]%46[U]%47%48%49%50([O]([U]%51%52%53([O]%54[U]%55(=O)([O]6[O]9%55)(=O)(O[W](O7)(O[U]67([O]9[U]%55%56([O]%57[U]%58%59%60%61(=O)([O]([U]%62%63%64%65([O]%58P([O]%59[U]%58%59%66(=O)([O]%67[U]%68%69%70([O]%71[U]%72%73(=O)([O]%74[U]%75%76%77([O]%78[U]%79%80%81%82(O[U]%83%84%85([O]%86[U]%87%88(=O)([O]%89[U]%90%91(O[W]%92(O[U]%93%94([O]%95[U]%96%97([O]%98[U]%99(=O)([O]%96P([O]2%99)(=O)[O-])(O3)(O%68)(=O)[O]%70P%98(=O)[O-])([O]2[U]3([O]%83[O]%853)(=O)([O]%972)(=O)(O%92)[OH2])(=O)(=O)[O]%94%95)(=O)([O]2[U]3(=O)([O]%90[O]%913)(=O)([O]%932)([O]%13P%11(=O)[O-])[O]%14P%16(=O)[O-])(=O)[OH2])=O)([O]%87%89)(=O)(=O)[OH2])([O]2P([O]%24[U]3%11%132([O]([U]2%14%16([O]%24[U]%68([O]%14%24)([O]%36[O]%38%68)(=O)(=O)(O[W]%14(O[U]%24%36([O]%38[U]%68(=O)([O]%79P%78(=O)[O-])(=O)(O%80)([O]2[O]%16%68)[O]%24%38)([O]2[U]%16%24([O]%38[U]%68%70%78%79([O](P(=O)([O-])[O]%68[U]%68%80%83([O]%85[U]%87(=O)(=O)([O]%62[O]%64%87)(O[W](O[U]%62%64(=O)([O]%68[O]%83%64)([O]%32[O]%41%62)(=O)[OH2])(=O)O[U]%32%41(=O)([O]%63[O]%65%41)([O]%43[O]%44%32)(=O)[OH2])([OH2])[O]%80%85)(=O)(=O)[O]%79P([O]%16%78)(=O)[O-])[U]%16%32%41([O]%43[U]%44(=O)(O[W](O[U]%62%63(=O)(=O)([OH2])([O]%16[O]%32%63)[O]%76[O]%77%62)(O%72)=O)([O]%58[O]%66%44)(=O)([OH2])[O]%41%43)(=O)(=O)[O]%70P%38(=O)[O-])(=O)=O)([O]%16[U]%32(=O)([O]%37[O]%39%32)(O%14)(=O)([OH2])[O]%24%16)(=O)([O]%362)=O)([O])([O])[O])=O)[OH2])(=O)([O]3P(=O)([O-])[O]%26%13)=O)P(=O)([O-])[O]%88%11)(=O)=O)(=O)[O-])(=O)[O]%84%86)(=O)(=O)[O]%82P(=O)([O-])[O]%75%81)(=O)=O)(=O)(=O)[O]%73%74)(=O)([O]%69%71)[OH2])(=O)(=O)[O]%59%67)([O]%60P%57(=O)[O-])=O)(=O)[O-])(=O)=O)P([O]%56%61)(=O)[O-])=O)(=O)([O]4[O]5%55)([O]69)=O)(=O)(=O)([O]%51[O]%527)[OH2])=O)([OH2])[O]%53%54)(=O)(=O)[O]%49P(=O)([O]%45%50)[O-])P(=O)([O]%47[U]23(=O)([O]%27[O]%313)([O]%48P%46(=O)[O]%34%35)([O]3[U]4(O[W](O%21)(O%29)=O)(=O)(=O)([O]23)([O]%17[O]%194)[OH2])=O)[O-])(=O)=O)[O]%40%42)=O)[O-])(=O)=O)P(=O)([O]%30%33)[O-])(=O)=O)(=O)([O]%28%25)=O)(=O)(=O)[OH2])(=O)([O]%22%23)=O)(=O)([O]%18%20)[OH2])(=O)([O]%12P([O]%10%15)(=O)[O-])=O)(=O)=O)([O]81)(=O)=O)(=O)(=O)[OH2])(=O)=O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Hybrid Uranium-Transition-Metal Oxide Cage Clusters.
• Authors of publication: Ling, Jie; Hobbs, Franklin; Prendergast, Steven; Adelani, Pius O.; Babo, Jean-Marie; Qiu, Jie; Weng, Zhehui; Burns, Peter C.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Pages of publication: 141201075026001
• a: 22.66 ± 0.004 Å
• b: 26.287 ± 0.005 Å
• c: 39.993 ± 0.007 Å
• α: 72.184 ± 0.003°
• β: 88.286 ± 0.003°
• γ: 68.547 ± 0.002°
• Cell volume: 21018 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1584
• Residual factor for significantly intense reflections: 0.0864
• Weighted residual factors for significantly intense reflections: 0.213
• Weighted residual factors for all reflections included in the refinement: 0.2593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No