Information card for entry 1566796

Structure parameters

• Formula: C463 H730 N26 O239 P8 V52
• Calculated formula: C362 H418 N4 O218 P8 V52
• SMILES: C[O]1[V]234([O](C)[V]56([O](C)[V]789([O](C)[V]%10%11([O](C)[V]%12%13%14(=O)[O](C)[V]1([O]%12C)(=O)([O]3=P(c1ccccc1)([O]58)[O]%10%13)[O]=C(c1cc3C(=O)O[V]58%10([O](C)[V]%12%13(OC(=O)c%15cc%16C%17=[O][V]%18%19%20(=O)[O](C)[V]%21%22(=O)([O](C)[V]%23%24(=O)([O](C)[V]%25%26%27(=O)[O](C)[V]%28%29(=O)([O](C)[V](=O)([O]%18C)([O]%19C)([O]%28=P(c%18ccccc%18)([O]%23%26)[O]%20%22)[O]=C(c%18cc(C(=[O]%11)O%14)cc(c%18)c%11ccc(cc%11)c%11ccc(cc%11)c%11cc%14cc(c%11)C%11=[O][V]%18%19%20(=O)[O](C)[V]%22%23(=O)([O](C)[V]%26%28([O]%22C)(=O)[O](C)[V]%22%30%31(=O)[O](C)[V]%32%33([O]%22C)(=O)[O](C)[V](=O)([O]%18C)([O]%19C)([O]%32=P(c%18ccccc%18)([O]%20%23)[O]%26%30)[O]=C(c%18cc(c%19ccc(c%20ccc(c(c1)c3)cc%20)cc%19)cc(c%18)C1=[O][V]3%18(O1)(OC(=O)c1cc%19C%20=[O][V]%22%23%26(=O)[O](C)[V]%30%32(=O)([O](C)[V]%34%35(=O)([O](C)[V]%36%37%38(=O)[O](C)[V]%39%40(=O)([O](C)[V](=O)([O]%22C)([O]%23C)([O]%39=P(c%22ccccc%22)([O]%34%37)[O]%26%32)[O]=C(c%22cc%23C%26=[O][V]%32%34%37([O](C)[V]%39%41(=O)([O](C)[V]%42%43([O](C)[V]%44%45%46([O](C)[V]%47%48([O](C)[V]([O]%32C)([O]%34C)(=O)([O]%47=P(c%32ccccc%32)([O]%42%45)[O]%37%41)[O]=C(c%32cc(C(=[O]%38)O%35)cc(c%32)c%32ccc(cc%32)c%32ccc(cc%32)c%32cc(cc(c%32)C(=[O]%31)O%28)C%28=[O][V]%31%32%34([O]%35=P%37(c%38ccccc%38)[O]%38[V]%41%42([O](C)[V]%45%38([O](C)[V]%35(=O)([O]%31C)([O]%45C)O%28)(=O)[O]=C%14O%42)(=O)[O](C)[V]%14%28([O]%37[V]([O]%32C)([O]%14C)(=O)([O]%34C)[O]=C(c%14cc(cc(c%31ccc(c%32ccc(c(c%15)c%16)cc%32)cc%31)c%14)C%14=[O][V](O%14)(OC(=O)c%14cc(cc(c%14)c%14ccc(cc%14)c%14ccc(cc%14)c%14cc(cc(c%14)C(=[O]%12)O%13)C%12=[O][V]%13%14%15([O](C)[V]%16%31([O](C)[V]%32%34([O]=C%35c%37cc(cc(c%38ccc(c%42ccc(c%45cc(C(=[O]%27)O%24)cc(c%45)C(=[O]9)O6)cc%42)cc%38)c%37)C6=[O][V]9%24%27([O]%37=P%38(c%42ccccc%42)[O]%42[V]%45%47([O](C)[V]%49%42([O](C)[V]%37(=O)(O6)([O]9C)[O]%49C)(=O)[O]=C(c6cc(c9ccc(c%37ccc(c(c%22)c%23)cc%37)cc9)cc(c6)C6=[O][V]9(=O)([O](C)[V]%22%23(=O)([O](C)[V](O%35)([O]%22C)(=O)([O]%32C)[O]%34=P(c%22ccccc%22)([O]9%23)[O]%15%31)O6)([O]%13C)[O]%14C)O%47)(=O)[O](C)[V]69([O]%38[V]([O]%24C)([O]6C)(=O)([O]%27C)[O]=C(c6cc(cc(c%13ccc(c%14ccc(c(c1)c%19)cc%14)cc%13)c6)C(=[O]8)O%10)O9)(=O)[O]%45C)=O)(=O)[O]%16C)(=O)O%12)=O)C(=[O]%46)O%43)([O]3C)([O]%18C)=O)O%28)(=O)[O]%41C)=O)O%48)([O]%44C)=O)=O)([O]%39C)=O)O%26)=O)O%40)[O]%36C)[O]%30C)O%20)=O)O%33)O%11)O%29)[O]%25C)[O]%21C)O%17)([O]5C)=O)=O)O4)([O]7C)=O)=O)([O]2C)=O)=O.[N+](C)(C)(C)C.N(C)(C)C=O.[N+](C)(C)(C)C.N(C)(C)C=O
• 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: 26.268 ± 0.002 Å
• b: 27.835 ± 0.002 Å
• c: 30.643 ± 0.003 Å
• α: 87.768 ± 0.002°
• β: 71.483 ± 0.002°
• γ: 69.654 ± 0.002°
• Cell volume: 19855 ± 3 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: 0.2064
• Residual factor for significantly intense reflections: 0.1133
• Weighted residual factors for significantly intense reflections: 0.2957
• Weighted residual factors for all reflections included in the refinement: 0.3927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No