Information card for entry 7112540

Structure parameters

• Common name: (Co24(OH)6(C40H44S4O12)6(C33H15O6)8)
• Formula: C504 H390 Co24 O126 S24
• Calculated formula: C504 H390 Co24 O126 S24
• SMILES: [Co]12345[O]6[Co]789%10[O]%113[Co]3%12%13%14[O]1c1c%15S(=[O]2)(=O)c2c6c(S(=[O]7)(=O)c6c7[O]9[Co]9%16%11([O]=C(O8)c8ccc(cc8)C#Cc8cc%11cc(c8)C#Cc8ccc(cc8)C8=[O][Co]%17%18%19%20[O]%21%22[Co]%23%24%25%26[O]%27[Co]%28%29%30%21[O]=S%21(=O)c%31c%27c(S(=[O]%24)(=O)c%24c%27[O]%23[Co]%23%22([O]=S(=O)(c%27cc(c%24)C(C)(C)C)c%22c([O]%19%23)c(S(=[O]%20)(=O)c%19c([O]%18%29)c%21cc(c%19)C(C)(C)C)cc(c%22)C(C)(C)C)(O8)[O]=C(O%26)c8ccc(C#Cc%18cc(cc(C#Cc%19ccc(C(=[O]%10)O4)cc%19)c%18)C#Cc4ccc(cc4)C4=[O][Co]%10%18%19%20[O]%21%22[Co]%23%24%26%27[O]%29[Co]%32%33%34%21[O]=C(O%24)c%21ccc(C#Cc%24cc%35C#Cc%36ccc(C%37=[O][Co]%38%39%40%41[O]%42%43[Co]%44%45%46([O]%38c%38c%47S(=[O]%45)(=O)c%45c%48[O]%44[Co]%44%49%43([O]%43[Co]%50%51%42([O]%39c%39c(S(=[O]%50)(=O)c%42c%43c(S(=[O]%44)(=O)c%48cc(c%45)C(C)(C)C)cc(c%42)C(C)(C)C)cc(cc%39S(=[O]%40)(=O)c%38cc(c%47)C(C)(C)C)C(C)(C)C)[O]=C(O%41)c%38ccc(cc%38)C#Cc%38cc%39cc(c%38)C#Cc%38ccc(cc%38)C%38=[O][Co]%40%41%42%43[O]%44%45[Co]%47%48%50%52[O]%53[Co]%54%44([O]=S%44(=O)c%55c%53c(S(=[O]%48)(=O)c%48c%53[O]%47[Co]%47%45([O]=S(=O)(c%53cc(c%48)C(C)(C)C)c%45c([O]%42%47)c(S(=[O]%43)(=O)c%42c([O]%41%54)c%44cc(c%42)C(C)(C)C)cc(c%45)C(C)(C)C)(O%38)[O]=C(O%50)c%38ccc(C#Cc(c%24)c%35)cc%38)cc(c%55)C(C)(C)C)([O]=C(O%40)c%24ccc(cc%24)C#Cc%24cc(cc(c%24)C#Cc%24ccc(cc%24)C(=[O]9)O%12)C#Cc9ccc(cc9)C9=[O][Co]%12%24%35%38[O]%40%41[Co]%42%43%44([O]%45[Co]%47%48%40([O]%40[Co]%50%41([O]%12c%12c%41S(=[O]%50)(=O)c%50c%40c(S(=[O]%47)(=O)c%40c%45c(S(=[O]%43)(=O)c%43c([O]%24%42)c(S(=[O]%35)(=O)c%12cc(c%41)C(C)(C)C)cc(c%43)C(C)(C)C)cc(c%40)C(C)(C)C)cc(c%50)C(C)(C)C)([O]=C(O%38)c%12ccc(C#C%39)cc%12)OC(=[O]%48)c%12ccc(C#Cc%24cc(C#Cc%35ccc(C(=[O]%28)O%17)cc%35)cc(c%24)C#Cc%17ccc(cc%17)C(=[O]%51)O%49)cc%12)[O]=C(O%44)c%12ccc(C#C%11)cc%12)O9)[O]=C(O%52)c9ccc(cc9)C#Cc9cc(cc(c9)C#Cc9ccc(cc9)C(=[O]5)O%14)C#Cc5ccc(cc5)C(=[O]%34)O%20)[O]=C(O%46)c5ccc(C#Cc9cc(cc(C#Cc%11ccc(C(=[O]%30)O%25)cc%11)c9)C#Cc9ccc(cc9)C(=[O][Co]9%11%22([O]%18c%12c%14S(=[O]%19)(=O)c%17c([O]%10%32)c(S(=[O]%33)(=O)c%10c%29c(S(=[O]%23)(=O)c%18c([O]%269)c(S(=[O]%11)(=O)c%12cc(c%14)C(C)(C)C)cc(c%18)C(C)(C)C)cc(c%10)C(C)(C)C)cc(c%17)C(C)(C)C)O4)O%27)cc5)O%37)cc%36)cc%21)cc8)cc(c%31)C(C)(C)C)[O]%13c4c(S(=[O]%16)(=O)c7cc(c6)C(C)(C)C)cc(cc4S(=[O]3)(=O)c1cc(c%15)C(C)(C)C)C(C)(C)C)cc(c2)C(C)(C)C
• Title of publication: A giant coordination cage based on sulfonylcalix[4]arenes.
• Authors of publication: Du, Shangchao; Hu, Chunhua; Xiao, Ji-Chang; Tan, Huaqiao; Liao, Wuping
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2012
• Journal volume: 48
• Journal issue: 73
• Pages of publication: 9177 - 9179
• a: 37.232 ± 0.013 Å
• b: 37.232 ± 0.013 Å
• c: 60.29 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 83575 ± 6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.166
• Residual factor for significantly intense reflections: 0.1084
• Weighted residual factors for significantly intense reflections: 0.2273
• Weighted residual factors for all reflections included in the refinement: 0.2421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No