Information card for entry 4121788

Structure parameters

• Formula: C432 H516 Co24 O126 S24
• Calculated formula: C432 H504 Co24 O126 S24
• SMILES: c12c3cc(C(CC(C)(C)C)(C)C)cc2S2(=O)=[O][Co]4567[O]89[Co]%10%11%12([O]14)[O]=S3(=O)c1c3[O]%10[Co]4%10%138[O]=S(=O)(c3cc(c1)C(C)(C)CC(C)(C)C)c1c3[O]4[Co]489([O]5c5c2cc(cc5S(=[O]4)(=O)c3cc(c1)C(C)(CC(C)(C)C)C)C(C)(C)CC(C)(C)C)[O]=C(c1ccc(cc1)C1=[O][Co]2345[O]9%14[Co]%15%16%17%18[O]=S%19(c%20cc(C(C)(C)CC(C)(C)C)cc(c%20[O]2%15)S(c2cc(C(C)(C)CC(C)(C)C)cc%15S%20(c%21cc(C(C)(C)CC(C)(C)C)cc%22S%23(c%24cc(cc%19c%24[O]%18[Co]%18%19%14([O]=%23)[O](c%21%22)[Co]9([O]=%20)([O]4c2%15)([O]=C(c2ccc(C4=[O][Co]9%14%15%20[O]%21%22[Co]%23%24%25([O]9c9c%26cc(C(C)(CC(C)(C)C)C)cc9S(=[O]%14)(=O)c9c%14[O]%15[Co]%15%27%22([O]%22c%28c(S%29(=[O][Co]%30%21%22([O]%24c%21c(S%26(=[O]%23)=O)cc(cc%29%21)C(C)(C)CC(C)(C)C)[O]=C(c%21ccc(cc%21)C%21=[O][Co]%22%23%24%26[O]=C(c%29ccc(C(=[O]%12)O%10)cc%29)O[Co]%10%12%29%31[O]%32%22[Co]%22%33%34([O]=S%35(c%36cc(C(C)(C)CC(C)(C)C)cc%37S%38(c%39cc(C(C)(C)CC(C)(C)C)cc(S(c%40cc(cc(S(c%41cc(C(C)(C)CC(C)(C)C)cc%35c%41[O]%24%22)(=[O]%23)=O)c%40[O]%26%29)C(C)(C)CC(C)(C)C)(=[O]%10)=O)c%39[O]%12[Co]%10%32([O]=%38)([O]%33c%36%37)[O]=C(c%12ccc(C%22=[O][Co]%23%24%26%29[O]%32%33[Co]%35%36%37([O]%26c%26c%38S(c%39c%40[O]%23[Co]%23%41%32([O]=S(c%40cc(c%39)C(C)(CC(C)(C)C)C)(=O)c%32c%39[O]%23[Co]%23%33([O]%36c%33c(S(=[O]%35)(=O)c%26cc(c%38)C(C)(C)CC(C)(C)C)cc(C(C)(CC(C)(C)C)C)cc%33S(=[O]%23)(=O)c%39cc(c%32)C(C)(C)CC(C)(C)C)([O]=C(c%23ccc(cc%23)C(=[O]%16)O5)O%41)OC(c5ccc(C(=[O]%11)O6)cc5)=[O]%37)[O]=C(O%29)c5ccc(C6=[O][Co]%11%16%23%26[O]%29%32[Co]%33%35%36([O]%37c%38c%39cc(cc%38S%38(=[O][Co]%40%29%37([O]%29c%37c%38cc(cc%37S%37(=[O][Co]%32%29([O]%23c%23c(S(=[O]%16)(=O)c%16c([O]%11%35)c(S%39(=[O]%33)=O)cc(c%16)C(C)(C)CC(C)(C)C)cc(cc%37%23)C(C)(C)CC(C)(C)C)([O]=C(c%11ccc(cc%11)C(=[O]%17)O%18)O%40)O6)=O)C(C)(C)CC(C)(C)C)[O]=C(O%36)c6ccc(C(=[O]%30)O%27)cc6)=O)C(C)(C)CC(C)(C)C)[O]=C(c6ccc(cc6)C(=[O]%34)O%10)O%26)cc5)(=[O]%24)=O)O%22)cc%12)O%31)=O)=O)O%21)O%25)=O)cc(C(C)(CC(C)(C)C)C)cc%28S(=[O]%15)(=O)c%14cc(c9)C(C)(C)CC(C)(C)C)O4)[O]=C(c4ccc(C(=[O]%13)O8)cc4)O%20)cc2)O%19)O1)C(C)(C)CC(C)(C)C)=O)=O)(=[O]3)=O)=O)O7
• 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: 29.5252 ± 0.0014 Å
• b: 29.5252 ± 0.0014 Å
• c: 42.576 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 37115 ± 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: 0.1161
• Residual factor for significantly intense reflections: 0.101
• Weighted residual factors for significantly intense reflections: 0.3149
• Weighted residual factors for all reflections included in the refinement: 0.3355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.236
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No