Information card for entry 4117931

Structure parameters

• Formula: C216 H156 Co24 O126 S24
• Calculated formula: C216 H144 Co24 O126 S24
• SMILES: c12c3cccc1S1(c4c5[O]6[Co]789([O]%10%11[Co]%12%13%14([O]=S3(=O)c3c%15c(S%16(c%17c%18c(S(=[O][Co]%19%206%10[O]%18[Co]6%11([O]=%16)([O]%12%15)[O]=C(O%20)c%10cc%11C%12=[O][Co]%15%16%18%20[O]%21%22[Co]%23%24%25([O]%16c%16c%26cccc%16S(c%16c%27[O]%24[Co]%24%28%29%21[O]=S(=O)(c%27ccc%16)c%16c%21c(S%27(c%30c(c(S%26(=[O]%15)=O)ccc%30)[O]%18[Co]%15%22([O]%24%21)([O]=%27)[O]=C(c%18cc%21C%22=[O][Co]%24%26%27%30[O]%31%32[Co]%33%34%35([O]%26c%26c%36cccc%26S(c%26c%37[O]%34[Co]%34%38%31([O]=S(=O)(c%37ccc%26)c%26c%31c(S%37(c%39c(c(S%36(=[O]%24)=O)ccc%39)[O]%27[Co]%24%32([O]%34%31)([O]=%37)[O]=C(c%27cc(C(=[O]%13)O8)cc(c%27)C8=[O][Co]%13%27%31%32[O]%34%36[Co]%37%39%40([O]=S%41(c%42c%43c(ccc%42)S%42(c%44c%45[O]%46[Co]%47%34([O]%37%43)([O]=%42)[O]=C(c%34cc(cc(C(=[O]%24)O%30)c%34)C%24=[O][Co]%30%34%37%42[O]%43%48[Co]%49%50%51%52[O]=S%53(c%54c%55c(ccc%54)S%54(c%56c([O]%30[Co]%30%43([O]%49%55)([O]=%54)[O]=C(c%43cc(cc(C(=[O]%15)O%20)c%43)C%15=[O][Co]%20%43%49%54[O]%55%57[Co]%58%59%60%61[O]=S%62(c%63c%64c(ccc%63)S%63(c%65c([O]%20[Co]%20%55([O]%58%64)([O]=%63)[O]=C(c%55cc(cc(C(=[O]6)O%14)c%55)C(=[O][Co]6%36%46([O]=S(=O)(c%45ccc%44)c%14c(c(S(c%36c(c%41ccc%36)[O]%31%39)(=[O]%27)=O)ccc%14)[O]%136)[O]=C(c6cc(C(=[O]%30)O%42)cc(C(=[O]%20)O%54)c6)O%47)O%32)O%60)c(S(=[O]%43)(=O)c6c%13c(S%14(c%20c(c%62ccc%20)[O]%59[Co]%57([O]%49%13)([O]=%14)(O%15)[O]=C(c(c%10)c%11)O%61)=O)ccc6)ccc%65)=O)=O)O%51)c(S(=[O]%34)(=O)c6c%10c(S%11(c%13c(c%53ccc%13)[O]%50[Co]%48([O]%37%10)([O]=%11)(O%24)[O]=C(c(c%18)c%21)O%52)=O)ccc6)ccc%56)=O)=O)O%40)=O)=O)O8)O%38)=O)ccc%26)[O]=C(c6cc(C(=[O]9)O%19)cc(C(=[O]%25)O%28)c6)O%35)(=[O]%33)=O)O%22)O%29)=O)ccc%16)(=[O]%23)=O)O%12)(=O)c5ccc4)ccc%17)=O)ccc3)[O]27)[O]=1)=O
• Title of publication: Modular Assembly of Metal-Organic Supercontainers Incorporating Sulfonylcalixarenes
• Authors of publication: Feng-Rong Dai; Zhenqiang Wang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 8002 - 8005
• a: 25.7198 ± 0.0007 Å
• b: 25.7198 ± 0.0007 Å
• c: 60.934 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 34908 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No