Information card for entry 4340935

Structure parameters

• Formula: C4 H136 Ce4 N2 Na18 O292 W72
• Calculated formula: C4 H16 Ce4 N2 Na O273 W72
• SMILES: C[NH2+]C.[O]12[W]345(O[W]672(O[W]289%10O[W]%11%121(=O)[O]1[W]%13%14(O[W]%15%16(O[W]%17%18(O6)(O[W]6(O[W]1(O[W]1(=O)(=O)(O[W]%19%20%21([O]%22[W]%23%24%25%26[O]%27[W]%28%29%30(O[W]%22(O[W]%22%31([O]%32[W]%33%34(O[W]%35%27(O[W]%27(=O)(O[W]%36%37%38([O]%39[W]%40%41%42([O]%43%44[W]%45%46%47(O[W]%48%43(O%40)(O%36)O[W]%44(O%42)(O[W]%36%40%42([O]%41[W]%41(O%36)(O[W]%39(O%27)(O%38)(O[W]%27%36([O]%38[W](O%27)(O[W]%38(O%37)(O%46)(=O)O%36)(=O)(O%42)O%47)(O%41)=O)=O)(O[W](=O)(O3)(O7)(=O)O%40)=O)=O)(O%45)=[O][Ce]3([O]=%10)([OH2])(=[O][W]7%10%27%36[O]%37%38[W]%39%40%41([O]%42[W]%43%44%45(O[W]%46%47%49([O]%40[W]%40%50(O[W]%51(O[W]%52%53%54([O]%55[W]%56%57%58([O]%59[W]%60%61%62(O[W]%63%64%59(O[W]%59%65(O%56)([O]%56%58[W](O%57)(O%59)(O%54)(O[W]%54%56(O%65)(=O)O[W]%56%57(O%52)(O[W]%52(O%64)(O[W](O[W]%55(O%53)(O%61)(=[O][Ce]([OH2])([OH2])([OH2])([O]=%39)([OH2])([O]=%51)[O]=%47)=O)(O%62)([O]%56%52)(=O)O%57)(=O)O%54)=O)=O)=[O][Ce]([OH2])([O]=[W]%39%47([O]%51%24[W](=O)(O%33)(O[W]%32(O%21)(=O)(O%22)O%34)(O[W]%51(O%19)(O%39)(O%25)=O)O%47)(O%26)O%35)([OH2])([OH2])([OH2])([O]=[W]%19%21%22%24[O]%25%26[W]%32%33(O[W]%34%26(O[W]%26%35%39([O]%33[W]%33(O[W](=O)(O[W]%42(O[W]%42%47%51(O[W]%37(=O)(O[W]%37(O%50)([O]%42[W](O%46)(O%37)(O%45)(=O)O%51)(=O)O%47)(O[W]%38(O%40)(O7)(O%41)=O)O%36)=O)(O%44)(O%27)=O)(O%26)(O%43)=O)(O%39)(O[W]7%26%27([O]%32[W](O%21)(=O)(O7)(O[W](O%63)(=O)(O%60)(=O)O%27)O[W]7%21%27([O]%32[W](O7)(O%33)(O%26)(O[W]%32(O%21)(O%35)(O[W]%25(O%34)(O%22)(=O)O%27)=O)=O)=O)=O)=O)=O)(O%24)=[O]3)(O%19)=O)([OH2])[O]=%48)=O)=O)=O)=O)(=O)(=O)=O)(O%49)=O)=O)=O)O%10)([OH2])([OH2])([OH2])[OH2])=O)=O)=O)(O%28)=O)(O%29)=O)(=O)O%31)(O%30)=O)(=[O][Ce]([O]=%14)([OH2])([OH2])([OH2])([O]=%23)([OH2])[O]=1)(O%20)=O)=O)=O)=O)(O%13)(O[W]1(O%11)([O]2%12[W](O9)(=O)(O1)(O6)O%18)(O8)=O)=O)([O]%15%17)(O%16)=O)=O)(O5)=O)(O4)=O)=O)=O.O.[Na+].O.O.O.O.O.O.O.O.O.C[NH2+]C.O
• Title of publication: pH-controlled and sulfite anion-directed assembly of a family of cerium(III)-containing polyoxotungstates clusters.
• Authors of publication: Chen, Wei-Chao; Wang, Xin-Long; Jiao, Yan-Qing; Huang, Peng; Zhou, En-Long; Su, Zhong-Min; Shao, Kui-Zhan
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 18
• Pages of publication: 9486 - 9497
• a: 17.8782 ± 0.001 Å
• b: 23.3128 ± 0.0012 Å
• c: 23.6398 ± 0.0013 Å
• α: 70.437 ± 0.001°
• β: 80.197 ± 0.001°
• γ: 77.089 ± 0.001°
• Cell volume: 9000.4 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No