Information card for entry 1561473

Structure parameters

• Formula: C328 H616 N40 O216 P8 S0 V48
• Calculated formula: C248 H388 N20 O192 P8 V48
• SMILES: C12c3cc4cc(c3)C3=[O][V]567([O](C)[V]89(=O)([O](C)[V]%10%11%12(=O)[O]=C(c%13cc%14cc(c%13)C%13=[O][V]%15%16%17([O](C)[V]%18%19([O]%20=P%21(c%22ccccc%22)[O]%22[V]%23%24%25(=O)[O]=C(c%26cc%27cc(c%26)C%26=[O][V]%28%29%30([O](C)[V]%31%32([O](C)[V]%33%34%35(=O)[O](C)[V]%36%37(=O)([O]%33C)[O]%33=P(c%38ccccc%38)([O]%31%34)[O]%30[V]%30([O]%29C)(O%26)(=O)[O](C)[V]%33(=O)([O]%30C)([O]%36C)[O]=C(c%26cc(cc(c%26)/N=N/%14)C%14=[O][V]%26%29%30(=O)[O](C)[V]%31([O]%33=P%34(c%36ccccc%36)[O]%36[V]%38%39([O](C)[V](=O)([O]%38C)(O%14)([O]%29C)[O]%30%34)(=O)[O](C)[V]%14%36(=O)([O]=C(c%29cc%30cc(c%29)C%29=[O][V]%34%36%38([O](C)[V]%40%41(=O)([O]=C%42c%43cc(cc(c%43)C%43=[O][V]%44%45%46([O](C)[V]%47%48([O](C)[V]%49%50%51(=O)[O](C)[V]%52%53(=O)([O]%49C)[O]%49=P(c%54ccccc%54)([O]%47%50)[O]%46[V]%46([O]%45C)(O%43)(=O)[O](C)[V]%49(=O)([O]%46C)([O]%52C)[O]=C(O%53)c%43cc%45cc(c%43)/N=N/c%43cc(C%46=[O][V]%47%49%50(=O)[O](C)[V]%52%53(=O)(O%46)[O]%47=P%46(c%47ccccc%47)[O]%47[V]%54([O]%52C)([O]%53C)(=O)[O]=C(c%52cc(cc(C%53=[O][V]%55%56%57([O](C)[V]%58%59(=O)([O]%60=P%61(c%62ccccc%62)[O]%56[V]%56([O]%57C)(O%53)(=O)[O](C)[V]%53%57(=O)([O]%56C)[O]=C%45O[V]%45(=O)([O](C)[V]%60([O]%45C)(=O)([O]%58C)[O]=C(c%45cc(cc(c%45)C(=[O][V]%20([O]%24C)([O]%25C)(=O)[O]%18C)O%19)/N=N/c%18cc(cc(C%19=[O][V]%20%24%25([O](C)[V]([O]6=P(c6ccccc6)([O]9%10)[O]%24[V](=O)([O]%25C)(O%19)([O]%11C)[O]%12C)([O]7C)(O3)(=O)[O]%20C)[O])c%18)C(=[O]%51)O%48)O%59)([O]%53C)[O]%61%57)[O]%55C)[O])c%52)/N=N/%27)O[V]3%47([O]%54C)(=O)[O](C)[V]67([O]3C)(=O)[O]%46[V](=O)([O]7C)([O]=C(c3cc(cc(c3)/N=N/%30)C(=[O]%35)O%32)O6)([O]%49C)[O]%50C)cc(C3=[O][V]679([O](C)[V]([O]%36=P%10(c%11ccccc%11)[O]%41[V]%11([O](C)[V](=O)([O]%11C)([O]7%10)([O]9C)O3)(=O)(O%42)[O]%40C)([O]%38C)(O%29)(=O)[O]6C)=O)c%43)(=O)[O]%44C)=O)/N=N/4)[O]%34C)=O)O%39)[O](C)[V]%33([O]%14C)(=O)([O]%31C)[O]=1)(O2)(=O)[O]%26C)O%37)(=O)[O]%28C)=O)O[V]1%22([O](C)[V](=O)([O]1C)([O]%16%21)([O]%17C)O%13)(=O)[O]%23C)(=O)[O]%15C)=O)O8)[O]5C)=O.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[N+](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 ± 0.002 Å
• b: 41.24 ± 0.004 Å
• c: 25.1687 ± 0.0019 Å
• α: 90°
• β: 108.986 ± 0.002°
• γ: 90°
• Cell volume: 24524 ± 4 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: 0.1038
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.2301
• Weighted residual factors for all reflections included in the refinement: 0.2506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No