Information card for entry 4117929

Structure parameters

• Formula: C312 H300 Mg24 O126 S24
• Calculated formula: C312 H288 Mg24 O126 S24
• SMILES: c12c3cc(cc1S1(=[O][Mg]4567[O]89[Mg]%10%11%12([O]=S3(=O)c3c%13c(cc(c3)C(C)(C)C)S3(=[O][Mg]%14%159([O]%11%13)[O]9[Mg]%11%138([O]5c5c1cc(cc5S(=[O]%11)(=O)c1c9c3cc(c1)C(C)(C)C)C(C)(C)C)[O]=C(c1cc3cc(c1)C1=[O][Mg]589%11[O]%16%17[Mg]%18%19%20(O1)[O]8c1c8cc(cc1S(=[O]%18)(=O)c1c%18[O]%19[Mg]%19%21%22%16[O]=S(=O)(c%18cc(c1)C(C)(C)C)c1c%16[O]%21[Mg]%18%21%17([O]9c9c(S8(=[O]5)=O)cc(cc9S(=[O]%18)(=O)c%16cc(c1)C(C)(C)C)C(C)(C)C)[O]=C(c1cc5cc(c1)C1=[O][Mg]89%16%17[O]%18%23[Mg]%24%25%26%27[O]9c9c%28cc(cc9S(=[O]%24)(=O)c9c%24[O]%25[Mg]%25%29%30%23[O]%23c%31c(S%32(c%33c(c(cc(c%33)C(C)(C)C)S%28(=[O]8)=O)[O]%16[Mg]%18%23([O]=%32)([O]=C(c8cc%16cc(c8)C8=[O][Mg]%18%23%28%32[O]%33%34[Mg]%35%36%37%38[O]%23c%23c%39cc(cc%23S(=[O]%35)(=O)c%23c%35[O]%36[Mg]%36%40%33([O]=S(=O)(c%35cc(c%23)C(C)(C)C)c%23c%33[O]%36[Mg]%35%34(O8)([O]%32c8c(S%39(=[O]%18)=O)cc(cc8S(=[O]%35)(=O)c%33cc(c%23)C(C)(C)C)C(C)(C)C)[O]=C(c8cc(cc(c8)C(=[O]%12)O%15)C8=[O][Mg]%12%15%18%23[O]%32%33[Mg]%34%35%36([O]=S%39(c%41c%42c(cc(c%41)C(C)(C)C)S%41(c%43c%44c(S%45(c%46c(c(S(c%47c(c%39cc(c%47)C(C)(C)C)[O]%23%35)(=[O]%15)=O)cc(c%46)C(C)(C)C)[O]%18[Mg]%15%32([O]=%45)([O]%44[Mg]%33([O]%34%42)([O]=%41)(OC5=[O]%36)[O]=C(c5cc(cc(c5)C(O%11)=[O]%21)C(=[O]%14)O%13)O%15)O8)=O)cc(c%43)C(C)(C)C)=O)=O)[O]=C%16O%12)O%40)[O]=C(c5cc(cc(c5)C(=[O]%10)O7)C5=[O][Mg]78%10%11[O]%12%13[Mg]%14%15%16([O]=S%18(c%21c(c(cc(c%21)C(C)(C)C)S(c%21c%23c(S%32(c%33c%34c(S%35(c%36c(c%18cc(c%36)C(C)(C)C)[O]%16[Mg]%16%13([O]=C3O%15)([O]=%35)[O]%34[Mg]%12([O]=%32)([O]%10%23)([O]=C(c3cc(cc(c3)C(=[O]%28)O%38)C(=[O]%26)O%29)O%11)[O]=C(c3cc(cc(c3)C(=[O]%17)O%27)C(=[O]%20)O%19)O%16)=O)cc(c%33)C(C)(C)C)=O)cc(c%21)C(C)(C)C)(=[O]8)=O)[O]7%14)=O)O5)O%37)C(C)(C)C)O%30)O1)=O)cc(cc%31S(=[O]%25)(=O)c%24cc(c9)C(C)(C)C)C(C)(C)C)C(C)(C)C)O%22)C(C)(C)C)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: 26.1265 ± 0.0012 Å
• b: 26.1265 ± 0.0012 Å
• c: 43.923 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 29982 ± 3 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: 0.0871
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.2982
• Weighted residual factors for all reflections included in the refinement: 0.3097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No