Information card for entry 4117928

Structure parameters

• Formula: C312 H300 Co24 O126 S24
• Calculated formula: C312 H288 Co24 O126 S24
• SMILES: c12c3cc(cc1S1(=[O][Co]4567[O]89[Co]%10%11%12([O]=S3(=O)c3c%13c(cc(c3)C(C)(C)C)S3(=[O][Co]%14%159([O]%11%13)[O]9[Co]%11%138([O]5c5c1cc(cc5S(=[O]%11)(=O)c1c9c3cc(c1)C(C)(C)C)C(C)(C)C)[O]=C(c1cc3C5=[O][Co]89%11%16[O]=S%17(c%18cc(cc%19S%20(c%21c%22c(S%23(c%24c%25c(S%26(c%27c(c%17cc(c%27)C(C)(C)C)[O]%11[Co]%11%17([O]%278[Co]8%28([O]=%23)([O]%25%11)[O]%22[Co]%11%27([O]=%20)([O]9c%18%19)[O]=C(c9cc(cc(c9)C(=[O]7)O%10)C7=[O][Co]9%10%18%19[O]%20%22[Co]%23%25%27%29[O]=S%30(c%31c(c(cc(c%31)C(C)(C)C)S(=[O]%10)(=O)c%10c%31[O]%18[Co]%18%32%20([O]=S(=O)(c%31cc(c%10)C(C)(C)C)c%10c%20[O]%18[Co]%18%31%22([O]=C(c%22cc%33cc(c%22)C%22=[O][Co]%34%35%36%37[O]%38%39[Co]%40%41%42%43[O]=S%44(c%45c%46c(cc(c%45)C(C)(C)C)S%45(=[O][Co]%47%38([O]%40%46)([O]%38c%40c%45cc(cc%40S%40(=[O][Co]%39%38([O]%36c%36c(S(c%38c(c%44cc(c%38)C(C)(C)C)[O]%34%41)(=[O]%35)=O)cc(cc%40%36)C(C)(C)C)([O]=C(c%34cc(cc(c%34)C(=[O]%19)O%25)C(=[O]8)O%11)O%47)O%22)=O)C(C)(C)C)[O]=C(c8cc(cc(c8)C8=[O][Co]%11%19%22%25[O]%34%35[Co]%36%38%39([O]=S%40(c%41c(c(cc(c%41)C(C)(C)C)S(=[O]%19)(=O)c%19c%41[O]%22[Co]%22%44%34([O]=S(=O)(c%41cc(c%19)C(C)(C)C)c%19c%34[O]%22[Co]%22%41%35([O]%38c%35c%40cc(cc%35S(=[O]%22)(=O)c%34cc(c%19)C(C)(C)C)C(C)(C)C)[O]=C(c%19cc(cc(c%19)C(=[O]%37)O%43)C%19=[O][Co]%22%34%35%37[O]%38%40[Co]%43%45%46([O]=S%47(c%48c(c(cc(c%48)C(C)(C)C)S(c%48c%49c(S%50(c%51c%52c(S%53(c%54c(c%47cc(c%54)C(C)(C)C)[O]%46[Co]%46%40([O]=C%33O%45)([O]=%53)[O]%52[Co]%38([O]=%50)([O]%35%49)([O]=C(c%33cc(cc(c%33)C(=[O]%41)O%39)C(=[O]%14)O%13)O%37)[O]=C(c%13cc(cc(c%13)C(=[O]%15)O%12)C(=[O]%31)O%32)O%46)=O)cc(c%51)C(C)(C)C)=O)cc(c%48)C(C)(C)C)(=[O]%34)=O)[O]%22%43)=O)O%19)O%44)O8)[O]%11%36)=O)[O]=C(c(c1)c3)O%25)C(=[O]%17)O%28)O%42)=O)=O)O%27)[O]%29c1c%30cc(cc1S(=[O]%18)(=O)c%20cc(c%10)C(C)(C)C)C(C)(C)C)O7)[O]9%23)=O)O%16)([O]=%26)O5)=O)cc(c%24)C(C)(C)C)=O)cc(c%21)C(C)(C)C)=O)C(C)(C)C)=O)O6)=O)[O]24)=O)C(C)(C)C
• 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: 26.1192 ± 0.0014 Å
• b: 26.1192 ± 0.0014 Å
• c: 43.919 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 29962 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0905
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.2303
• Weighted residual factors for all reflections included in the refinement: 0.2475
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No