Information card for entry 1566797

Structure parameters

• Formula: C423 H697 N33 O273 S8 V54
• Calculated formula: C328 H424 N8 O232 S8 V54
• SMILES: C[O]1[V]234([O]5=S6([O]7[V]89%10([O](C)[V]%11%12(=O)([O]6[V]6%13([O](C)[V]5([O]2C)(=O)([O]6C)[O]=C(c2cc5C6=[O][V]%14%15%16(=O)[O]%17=S%18([O]%19[V]%20%21%22([O](C)[V]%23%24([O]%18[V]%18([O](C)[V]%17([O]%14C)(=O)([O]%18C)O6)(=O)([O]%23C)[O]=C(c6cc(C(O%10)=[O][V]17([O]9C)(=O)[O]3C)cc(c6)c1ccc(cc1)c1ccc(cc1)c1cc3cc(c1)C1=[O][V]679([O]%10=S%14([O]%17[V]%18%23%25([O](C)[V]%26%27([O]%14[V]([O]6C)([O]7C)(=O)([O]%26C)[O]=C(c6cc7c%14ccc(c%26ccc(c%28cc(C(=[O]%13)O%12)cc(C%12=[O][V]%13(=O)([OH2])([OH2])[O]=C%29c%30cc(C(=[O][V]%19([O]%21C)(=O)([O]%15C)[O]%16C)O%22)cc(c%30)c%15ccc(c%16ccc(cc%16)c%16cc%19cc(c%16)C%16=[O][V]%21%22%30([O]=C%31c%32cc%33C%34=[O][V]%35%36%37([O]%38=S%39([O]%40[V]%41(=O)([O](C)[V]%42%43%40(=O)[O](C)[V]%40%44([O]%39[V]%39([O]%40C)(=O)([O](C)[V]%38(O%34)([O]%39C)(=O)[O]%35C)[O]=C(c%34cc%35C%38=[O][V]%39%40%45([O]%46=S%47([O]%48[V]%49%50([O](C)[V]%51%48(=O)([O](C)[V]%48%52([O]%47[V](=O)([O]%48C)([O]%39C)([O]%40C)[O]=C(c%39cc(C(=[O][V](O%31)([O]%22[V]([O]=C(c(c6)c7)O%21)(O%16)(=O)([OH2])[OH2])(=O)([OH2])[OH2])O%30)cc(c%39)c6ccc(cc6)c6ccc(cc6)c6cc7cc(c6)C6=[O][V]%16([O]=C(c%21cc(cc(c%22ccc(c%30ccc(c(c%33)c%32)cc%30)cc%22)c%21)C%21=[O][V]%22%30%31([O]%32=S%33([O]%39[V]%40%47%48([O]=C(c%53cc(c%54ccc(c%55ccc(c(c2)c5)cc%55)cc%54)cc(c%53)C2=[O][V]5%53%54([O]%55=S%56([O]%57[V]%58%59(=O)([O](C)[V]%60%61([O]%56[V]([O]%60C)(=O)([O]5C)([O]%53C)[O]=C7O%61)([O]%58C)=O)[O](C)[V]5%57([O](C)[V]%55(=O)(O2)([O]%54C)[O]5C)(=O)[O]=C(c2cc(cc(c5ccc(c7ccc(c(c%34)c%35)cc7)cc5)c2)C2=[O][V]5([O]%33[V]([O]5C)(=O)([O]%40C)([O]%47C)O2)([O]%22C)([O]%30C)=O)O%59)=O)=O)O[V]2%39([O]%48C)(=O)[O](C)[V]%32([O]2C)(=O)([O]%31C)O%21)=O)=O)=O)O[V](O%12)(O%29)(O6)([O]%13%16)=O)(=O)([OH2])[OH2])O%52)([O]%51C)=O)[O]=C(c2cc(C(=[O]%41)O%43)cc(c2)c2ccc(cc2)c2ccc(cc2)c2cc(cc(c2)C2=[O][V]567([O]%12=S%13([O]%16[V]%21%22([O](C)[V]%29%30([O]%13[V]([O]%29C)(=O)([O]5C)([O]6C)[O]=C3O%30)([O]%21C)=O)([O](C)[V]3%16([O](C)[V]%12([O]7C)(=O)([O]3C)O2)(=O)[O]=C%19O%22)=O)=O)=O)C(=[O]%25)O[V]2%17(=O)([O]%23C)[O](C)[V]%10([O]2C)(=O)([O]9C)O1)O%50)([O](C)[V]%46([O]%45C)(=O)([O]%49C)O%38)=O)=O)=O)O%44)([O]%42C)=O)([O]%36C)[O]%37C)=O)=O)=O)cc%15)c%28)cc%26)cc%14)O%27)(=O)[O]%18C)=O)=O)=O)O%24)(=O)[O]%20C)=O)=O)O4)(=O)[O]%11C)[O]8C)=O)=O)=O.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C
• Title of publication: Timing matters: pre-assembly versus post-assembly functionalization of a polyoxovanadate–organic cuboid
• Authors of publication: Guo, Ji; Liu, Junrui; Cui, Yingcui; Liu, Chuanhong; Wang, Yangming; Wang, Mou; Huang, Danmeng; Chen, Guanying; Wang, Wei; Xia, Debin; Fang, Xikui
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 20.5891 ± 0.0017 Å
• b: 28.609 ± 0.002 Å
• c: 33.168 ± 0.003 Å
• α: 113.872 ± 0.002°
• β: 92.142 ± 0.002°
• γ: 103.627 ± 0.002°
• Cell volume: 17168 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.2529
• Residual factor for significantly intense reflections: 0.1495
• Weighted residual factors for significantly intense reflections: 0.3398
• Weighted residual factors for all reflections included in the refinement: 0.4042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No