Information card for entry 4121785

Structure parameters

• Formula: C336 H324 Co24 O126 S24
• Calculated formula: C336 H312 Co24 O126 S24
• SMILES: c12c3cc(C(C)(C)C)cc2S2(c4c5[O]6[Co]789([O]%10%11[Co]%12%13%14([O]17)[O]=S3(c1c3[O]%12[Co]7%12%15%10[O]=S(=O)(c3cc(c1)C(C)(C)C)c1c3[O]7[Co]76%11([O]=S(=O)(c5cc(c4)C(C)(C)C)c3cc(c1)C(C)(C)C)[O]=C(c1ccc(cc1)C1=[O][Co]3456[O]%10%11[Co]%16%17%18%19[O]%20c%21c%22cc(cc%21S(=[O]%16)(=O)c%16c%21c(S%23(c%24c%25c(S(c%26c%27c(S%22(=[O][Co]%10%20([O]4%27)([O]=C(c4ccc(C%10=[O][Co]%20%22%27%28[O]%29%30[Co]%31%32%33([O]%20c%20c%34cc(C(C)(C)C)cc%20S(c%20c%35[O]%27[Co]%27%36%30([O]%30c%37c(S%38(=[O][Co]%39%29%30([O]%32c%29c(S%34(=[O]%31)=O)cc(cc%38%29)C(C)(C)C)[O]=C(c%29ccc(cc%29)C%29=[O][Co]%30%31%32%34[O]=C(c%38ccc(C(=[O]%13)O%12)cc%38)O[Co]%12%13%38%40[O]=S%41(=O)c%42c(c(S(c%43c%44c(S%45(c%46c%47c(S%48(c%49c(c%41cc(c%49)C(C)(C)C)[O]%13[Co]%13%41%49([O]%30%12[Co]([O]%31%44)([O]%47%13)([O]=%45)([O]=C(c%12ccc(C%13=[O][Co]%30%31%44%45[O]%47%50[Co]%51%52%53([O]%30c%30c%54cc(cc%30S(c%30c%55[O]%52[Co]%52%56%57%50[O]=S(=O)(c%55cc(c%30)C(C)(C)C)c%30c%50[O]%52[Co]%52%47([O]%44c%44c(S%54(=[O]%31)=O)cc(cc%44S(=[O]%52)(=O)c%50cc(c%30)C(C)(C)C)C(C)(C)C)(O%13)[O]=C(c%13ccc(C%30=[O][Co]%31%44%47%50[O]%52%54[Co]%55%58%59([O]%47c%47c%60S(c%61c%62[O]%31[Co]%31%63%52([O]=S(c%62cc(c%61)C(C)(C)C)(c%52c%61[O]%31[Co]%31%54([O]%58c%54c(S(=[O]%55)(=O)c%47cc(c%60)C(C)(C)C)cc(C(C)(C)C)cc%54S(=[O]%31)(=O)c%61cc(c%52)C(C)(C)C)([O]=C(c%31ccc(cc%31)C(=[O][Co]%11([O]=C(c%11ccc(C(=[O]%53)O%56)cc%11)O%17)([O]3%25)([O]%18%21)[O]=%23)O6)O%63)[O]=C(c3ccc(C(=[O]%14)O9)cc3)O%59)=O)O%30)(=[O]%44)=O)[O]=C(c3ccc(cc3)C(=[O]%41)O%40)O%50)cc%13)O%57)(=[O]%51)=O)C(C)(C)C)[O]=C(c3ccc(cc3)C(=[O]%39)O%27)O%45)cc%12)O%49)O%29)[O]=%48)=O)cc(c%46)C(C)(C)C)=O)cc(c%43)C(C)(C)C)(=[O]%34)=O)cc(c%42)C(C)(C)C)[O]%32%38)O%33)=O)cc(C(C)(C)C)cc%37S(=[O]%36)(=O)c%35cc(c%20)C(C)(C)C)O%10)(=[O]%22)=O)[O]=C(c3ccc(C(=[O]%15)O7)cc3)O%28)cc4)O%19)O1)=O)cc(c%26)C(C)(C)C)(=[O]5)=O)cc(c%24)C(C)(C)C)=O)cc(c%16)C(C)(C)C)C(C)(C)C)O8)=O)[O]=2)=O
• Title of publication: Synthetic Supercontainers Exhibit Distinct Solution versus Solid State Guest-Binding Behavior.
• Authors of publication: Dai, Feng-Rong; Sambasivam, Uma; Hammerstrom, Alex J.; Wang, Zhenqiang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 20
• Pages of publication: 7480 - 7491
• a: 28.618 ± 0.002 Å
• b: 28.618 ± 0.002 Å
• c: 41.216 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 33755 ± 6 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: 0.1709
• Residual factor for significantly intense reflections: 0.1496
• Weighted residual factors for significantly intense reflections: 0.3957
• Weighted residual factors for all reflections included in the refinement: 0.431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.59
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No