Information card for entry 7035735

Structure parameters

• Formula: C1104 H1818 Co24 N162 O282 S24
• Calculated formula: C600 H486 Co24 O126 S24
• SMILES: c12c3cc(C(C)(C)C)cc1S1(=O)=[O][Co]4567[O]2[Co]289%10[O]=S3(=O)c3c%11[O]2[Co]2%12%13%14[O]=S(=O)(c%11cc(c3)C(C)(C)C)c3c%11[O]%13[Co]%13%15([O]482)([O]=S(=O)(c2c(c1cc(c2)C(C)(C)C)[O]6%13)c%11cc(c3)C(C)(C)C)[O]=C(c1ccc(cc1)c1ccc(cc1)c1cc2cc(c1)c1ccc(cc1)c1ccc(cc1)C1=[O][Co]3468%11[O]%13%16[Co]%17%18%19%20%21[O]=C%22c%23ccc(c%24ccc(c%25cc(cc(c%26ccc(c%27ccc(C(=[O]9)O5)cc%27)cc%26)c%25)c5ccc(cc5)c5ccc(cc5)C5=[O][Co]9%25%26%27[O]=S%28(c%29c%30c(cc(c%29)C(C)(C)C)S%29(c%31c%32c(S%33(c%34c%35c(S%36(c%37c(c%28cc(c%37)C(C)(C)C)[O]%26[Co]%26%28%37([O]%38%25[Co]%25([O]9%30)(O5)([O]=%29)[O]%32[Co]5%38([O]=%33)([O]%35%26)[O]=C(c9ccc(c%26ccc(c%29cc%30c%32ccc(c%33ccc(C%35=[O][Co]%38%39%40%41[O]=S%42(c%43c%44c(cc(c%43)C(C)(C)C)S%43(c%45c%46c(cc(c%45)C(C)(C)C)S%45(=[O][Co]%47%48%49%50[O]%46[Co]%46(O%43)([O]%38%44)([O]%40%48[Co]%38%40%43([O]=S(=O)(c%44c([O]%39%38)c%42cc(c%44)C(C)(C)C)c%38c([O]%47%40)c%45cc(c%38)C(C)(C)C)[O]=C(c%38ccc(c%39ccc(c%40cc(cc(c%42ccc(c%44ccc(C(=[O]%21)O[Co]%21%45%13([O]=S%13(c%47c(c(cc(c%47)C(C)(C)C)S(=[O]%17)(=O)c%17c%47[O]%19[Co]%193%16%20(O%22)([O]=S(=O)(c%47cc(c%17)C(C)(C)C)c3c([O]8%19)c(S(c8c(c%13cc(c8)C(C)(C)C)[O]6%45)(=[O]4)=O)cc(c3)C(C)(C)C)O1)[O]%18%21)=O)[O]=C(c1ccc(cc1)c1ccc(cc1)c1cc(cc(c1)c1ccc(cc1)c1ccc(cc1)C(=[O]%50)O%43)c1ccc(cc1)c1ccc(cc1)C1=[O][Co]3468[O]%13%16[Co]%17%18%19([O]=S%20(c%21c%22c(cc(c%21)C(C)(C)C)S%21(c%43c%45c(S%47(c%48c(c(S(c%50c(c%20cc(c%50)C(C)(C)C)[O]4%19)(=[O]3)=O)cc(c%48)C(C)(C)C)[O]6[Co]3%16([O]=%47)([O]%45[Co]4%13([O]%17%22)([O]=C(c6ccc(c%13ccc(c%16cc(c%17ccc(c%19ccc(C(=[O]%49)O%46)cc%19)cc%17)cc(c%16)c%16ccc(cc%16)c%16ccc(cc%16)C%16=[O][Co]%17%19%20%22[O]%45%46[Co]%47%48%49%50%51[O]=S%52(c%53c%54c(cc(c%53)C(C)(C)C)S%53(=[O][Co]%45([O]%47%54)([O]=C(c%45ccc(cc%45)c%45ccc(cc%45)c%45cc(cc(c%45)c%45ccc(cc%45)c%45ccc(cc%45)C(=[O]%10)O%12)c%10ccc(cc%10)c%10ccc(cc%10)C(=[O]%28)O%27)O%50)([O]%19c%10c(cc(cc%53%10)C(C)(C)C)S(=[O]%17)(=O)c%10c%12[O]%20[Co]%17%46%49([O]=S(=O)(c%19c([O]%48%17)c%52cc(c%19)C(C)(C)C)c%12cc(c%10)C(C)(C)C)([O]=C(c%10ccc(c%12ccc(c(c%29)c%30)cc%12)cc%10)O%51)O%16)[O]=C(c%10ccc(cc%10)c%10ccc(cc%10)c%10cc(cc(c%10)c%10ccc(cc%10)c%10ccc(cc%10)C(=[O]%15)O%14)c%10ccc(cc%10)c%10ccc(cc%10)C(=[O]4)O3)O%22)=O)=O)cc%13)cc6)O%18)[O]=%21)[O]=C(c3ccc(c4ccc2cc4)cc3)O8)=O)cc(c%43)C(C)(C)C)=O)=O)O1)O%11)cc%44)cc%42)c%40)c1ccc(cc1)c1ccc(cc1)C(=[O]%25)O5)cc%39)cc%38)O%41)O%35)=O)=O)=O)cc%33)cc%32)cc%26)cc9)O%37)[O]=%36)=O)cc(c%34)C(C)(C)C)=O)cc(c%31)C(C)(C)C)=O)=O)cc%24)cc%23)O7
• Title of publication: Structure modeling, synthesis and X-ray diffraction determination of an extra-large calixarene-based coordination cage and its application in drug delivery.
• Authors of publication: Du, Shangchao; Yu, Tang-Qing; Liao, Wuping; Hu, Chunhua
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 32
• Pages of publication: 14394 - 14402
• a: 40.533 ± 0.01 Å
• b: 40.533 ± 0.01 Å
• c: 64.804 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 106468 ± 5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.2632
• Weighted residual factors for all reflections included in the refinement: 0.2875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.318
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No