Information card for entry 1561474

Structure parameters

• Formula: C369 H665 N31 O227 P8 S0 V48
• Calculated formula: C252 H324 N18 O192 P8 V48
• SMILES: C[O]1[V]234([O]5=P6(c7ccccc7)[O]7[V]81([O]2C)(=O)[O](C)[V]127(=O)[O](C)[V]79([O]6[V]6%10([O]7C)([O]=C(c7cc%11C%12=[O][V]%13%14%15([O]%16=P%17(c%18ccccc%18)[O]%18[V]%19%20%21([O](C)[V]%22%23([O]%17[V]%17([O](C)[V]%16(=O)(O%12)([O]%17C)[O]%15C)(=O)([O]%22C)[O]=C(c%12cc%15cc(c%12)C%12=[O][V]%16%17%22([O]%24=P%25(c%26ccccc%26)[O]%26[V]%27%28%29([O](C)[V]%30%31([O]%25[V]%25([O](C)[V]%24(=O)([O]%25C)([O]%22C)O%12)(=O)([O]%30C)[O]=C(c%12cc%22C%24=[O][V]%25%30%32([O]%33=P%34(c%35ccccc%35)[O]%35[V]%36(=O)([O]%25C)([O]%30C)[O]=C%25c%30cc(cc(c%30)/N=N/%15)C%15=[O][V]%30%37%38([O]%39=P%40(c%41ccc(cc%41)c%41ccccc%41)[O]%41[V]%42%43(=O)([O](C)[V]%39(O%15)([O]%38C)(=O)[O]%42C)[O](C)[V]%15%38%41([O]=C(c%39cc%41cc(c%39)C%39=[O][V]%42%44%45([O]%46=P%47(c%48ccccc%48)[O]%48[V]%49%50(=O)([O]=C(c%51cc%52cc(c%51)/N=N/c%51cc(C(=[O][V]5([O]6C)([O]%10C)(=O)[O]4C)O3)cc(c%51)C3=[O][V]456([O]%10=P%51(c%53ccc(cc%53)c%53ccccc%53)[O]%53[V]%54%55(=O)([O](C)[V]%10(O3)([O]6C)(=O)[O]%54C)[O](C)[V]3%53([O]=C(c6cc(cc(c6)C(O%28)=[O][V]%26([O]%29C)(=O)([O]%16C)[O]%17C)/N=N/c(c7)c%11)O%55)(=O)[O](C)[V]67([O]%51[V]([O]=C(c%10cc(C%11=[O][V]%16%17%26([O]%28=P%29(c%51ccccc%51)[O]%51[V]%53%54(=O)([O](C)[V]%55%56([O]%29[V]([O]%55C)([O]=C%52O%56)(=O)([O]%16C)[O]%17C)([O]%53C)=O)[O](C)[V]%16%51([O](C)[V]%28(=O)([O]%26C)(O%11)[O]%16C)(=O)[O]=C(c%11cc(C%16=[O][V]%17%26([O]%34[V]%28([O]%26C)(O%16)(=O)[O](C)[V]%35([O]%28C)(=O)(O%25)[O]%36C)([O](C)[V]%33(O%24)([O]%32C)(=O)[O]%17C)=O)cc(c%11)/N=N/%41)O%54)=O)cc(c%10)/N=N/c(c%22)c%12)O6)([O]7C)(=O)([O]4C)[O]5C)(=O)[O]3C)=O)O[V]3%48([O](C)[V]%46(O%39)([O]%45C)(=O)[O]3C)(=O)[O]%50C)[O](C)[V]34([O]%47[V]([O]3C)([O]=C(c3cc(C(O8)=[O]2)cc(c3)/N=N/c2cc(C(O%20)=[O][V]%18(=O)([O]%21C)([O]%13C)[O]%14C)cc(C3=[O][V]5([O]%40[V](O3)([O]5C)(=O)([O]%30C)[O]%37C)(=O)([O]%15C)[O]%38C)c2)O4)(=O)([O]%42C)[O]%44C)([O]%49C)=O)=O)O%43)=O)=O)=O)O%31)(=O)[O]%27C)=O)=O)O%23)(=O)[O]%19C)=O)=O)O9)=O)([O]1C)=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
• Title of publication: How to not build a cage: endohedral functionalization of polyoxometalate-based metal-organic polyhedra.
• Authors of publication: Guo, Ji; Chang, Qing; Liu, Zhiwei; Wang, Yangming; Liu, Chuanhong; Wang, Mou; Huang, Danmeng; Chen, Guanying; Zhao, Hongmei; Wang, Wei; Fang, Xikui
• Journal of publication: Chemical science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 21
• Pages of publication: 7361 - 7368
• a: 24.986 ± 0.0016 Å
• b: 42.565 ± 0.003 Å
• c: 25.2167 ± 0.0018 Å
• α: 90°
• β: 109.572 ± 0.002°
• γ: 90°
• Cell volume: 25269 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2255
• Residual factor for significantly intense reflections: 0.1215
• Weighted residual factors for significantly intense reflections: 0.296
• Weighted residual factors for all reflections included in the refinement: 0.3816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No