Information card for entry 7112539

Structure parameters

• Common name: (Co24(OH)6(C40H44S4O12)6(C27H15O6)8)
• Formula: C456 H390 Co24 O126 S24
• Calculated formula: C456 H390 Co24 O126 S24
• SMILES: [Co]12345[O]6[Co]789%10[O]%11[Co]%12%13%14%15[O]=S%16(=O)c%17c%11c(S(=[O]7)(=O)c7c6c(S(=[O]1)(=O)c1c6[O]4[Co]4%11([O]29%13)([O]%14c2c%16cc(cc2S(=[O]4)(=O)c6cc(C(C)(C)C)c1)C(C)(C)C)[O]=C(O5)c1ccc(c2cc4c5ccc(C6=[O][Co]9%13%14%16OC%18=[O][Co]%19%20%21%22[O]%23[Co]%24%25%26%27[O]%28[Co]%29([O]=S%30(=O)c%31c%28c(S(=[O]%24)(=O)c%24c%23c(S(=[O]%19)(=O)c%19c([O]%13%22)c(S(=[O]%16)(=O)c%13c([O]%14%29)c%30cc(c%13)C(C)(C)C)cc(C(C)(C)C)c%19)cc(c%24)C(C)(C)C)cc(c%31)C(C)(C)C)([O]=C(O%26)c%13ccc(cc%13)c%13cc(cc(c%13)c%13ccc(cc%13)C%13=[O][Co]%14%16%19%22OC%23=[O][Co]%24%26%28%29[O]%30[Co]%31%32%33%34[O]%14%26[Co]%14%26([O]%16c%16c%35S(=[O]%26)(=O)c%26c([O]%31%14)c(S(=[O]%33)(=O)c%14c%30c(S(=[O]%24)(=O)c%24c([O]%19%28)c(S(=[O]%22)(=O)c%16cc(c%35)C(C)(C)C)cc(c%24)C(C)(C)C)cc(c%14)C(C)(C)C)cc(c%26)C(C)(C)C)([O]=C(O%34)c%14ccc(c%16cc(cc(c%19ccc(C%22=[O][Co]%24%26%28%30[O]%31[Co]%33%34%35%36[O]%37[Co]%38%39%40%41[O]%42[Co]%43([O]%24c%24c%44S(=[O]%43)(=O)c%43c%42c(S(=[O]%38)(=O)c%38c%37c(S(=[O]%33)(=O)c%33c%31c(S(=[O]%26)(=O)c%24cc(c%44)C(C)(C)C)cc(C(C)(C)C)c%33)cc(c%38)C(C)(C)C)cc(c%43)C(C)(C)C)(O%22)([O]=C(O%39)c%22ccc(cc%22)c%22cc(cc(c%22)c%22ccc(cc%22)C%22=[O][Co]%24%26%31%33[O]%37[Co]%38%39%42([O]%43%26[Co]%26%44%45%46[O]%47[Co]%48%43(O%22)([O]%31c%22c%31S(=[O]%48)(=O)c%43c%47c(S(=[O]%45)(=O)c%45c([O]%38%26)c(S(=[O]%39)(=O)c%26c%37c(S(=[O]%24)(=O)c%22cc(c%31)C(C)(C)C)cc(c%26)C(C)(C)C)cc(c%45)C(C)(C)C)cc(c%43)C(C)(C)C)[O]=C(O%46)c%22ccc(c%24cc(cc(c%26ccc(C%31=[O][Co]%37%38%39%43[O]%45%46[Co]%47%48%49([O]=C(O[Co]%50%51%52%46[O]%47c%46c%47S(=[O]%51)(=O)c%51c%53[O]%50[Co]%50%45([O]=S(=O)(c%53cc(c%51)C(C)(C)C)c%45c([O]%38%50)c(S(=[O]%39)(=O)c%38c([O]%37%49)c(S(=[O]%48)(=O)c%46cc(c%47)C(C)(C)C)cc(c%38)C(C)(C)C)cc(c%45)C(C)(C)C)([O]=C(O%52)c%37ccc(cc%37)c%37cc(cc(c%37)c%37ccc(cc%37)C(=[O]%32)O%29)c%29ccc(C(=[O]%34)O%28)cc%29)O%31)c%28ccc(c%29cc(c%31ccc(C(=[O]8)O%12)cc%31)cc(c%29)c8ccc%23cc8)cc%28)[O]=C(O%43)c8ccc(c%12cc(c%23ccc(C(=[O]%11)O%15)cc%23)cc(c%12)c%11ccc(cc%11)C(=[O]%44)O%42)cc8)cc%26)c%24)c8ccc(C(=[O]%36)O%41)cc8)cc%22)[O]=C(O%33)c8ccc(c(c2)c4)cc8)c2ccc%18cc2)[O]%30%35%40)cc%19)c%16)c2ccc(C(=[O]%20)O%25)cc2)cc%14)O%13)c2ccc(C(=[O]3)O%10)cc2)([O]9%21%27)O6)cc5)cc1)cc(c7)C(C)(C)C)cc(c%17)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: 34.1605 ± 0.001 Å
• b: 34.1605 ± 0.001 Å
• c: 54.943 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 64115 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1157
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No