Information card for entry 4117927

Structure parameters

• Formula: C312 H300 Ni24 O126 S24
• Calculated formula: C312 H288 Ni24 O126 S24
• SMILES: c12c3cc(cc1S1(=[O][Ni]4567[O]89[Ni]%10%11%12%13[O]5c5c1cc(cc5S(=[O]%10)(=O)c1c5[O]%12[Ni]%10%12%149[O]9[Ni]%158([O]=S3(=O)c3c9c(cc(c3)C(C)(C)C)S(=[O]%10)(=O)c5cc(c1)C(C)(C)C)([O]24)[O]=C(c1cc2cc(c1)C1=[O][Ni]3458[O]9%10[Ni]%16%17%18%19[O]=S%20(c%21c%22c(cc(c%21)C(C)(C)C)S%21(c%23c%24c(S%25(c%26c(c(S(c%27c(c%20cc(c%27)C(C)(C)C)[O]5%19)(=[O]3)=O)cc(c%26)C(C)(C)C)[O]4[Ni]3%10([O]=%25)([O]%24[Ni]49([O]%16%22)([O]=%21)[O]=C(O%18)c5cc9cc(c5)C5=[O][Ni]%10%16%18%19[O]=C(c%20cc(cc(c%20)C(=[O]%17)O8)C(=[O]6)O%11)O[Ni]68%11%17[O]%20%10[Ni]%10%21%22([O]%19c%19c%24S(c%25c(c(cc(c%25)C(C)(C)C)S(=[O]6)(=O)c6c%25c(cc(c6)C(C)(C)C)S6(=[O][Ni]%26%20([O]%11%25)([O]%21c%11c6cc(cc%11S(=[O]%10)(=O)c%19cc(c%24)C(C)(C)C)C(C)(C)C)[O]=C(c6cc%10cc(c6)C6=[O][Ni]%11%19%20%21[O]%24%25[Ni]%27%28%29%30[O]=S%31(c%32c%33c(cc(c%32)C(C)(C)C)S%32(c%34c%35c(S%36(c%37c(c(S(c%38c(c%31cc(c%38)C(C)(C)C)[O]%20%30)(=[O]%11)=O)cc(c%37)C(C)(C)C)[O]%19[Ni]%11%25([O]=%36)([O]%35[Ni]%24([O]%27%33)([O]=%32)([O]=C(O%29)c%19cc(cc(c%19)C%19=[O][Ni]%20%24%25%27[O]%29%30[Ni]%31%32%33([O]%35c%36c%37S%38(c%39c%40c(cc(c%39)C(C)(C)C)S%39(=[O][Ni]%41%42%30([O]%40[Ni]%29%35([O]=%38)([O]=C2O%32)[O]=C(c2cc(cc(c2)C(=[O]3)O4)C2=[O][Ni]34%29%30[O]%32%35[Ni]%38%40%43([O]%29c%29c%44S(c%45c%46c(cc(c%45)C(C)(C)C)S%45(c%47c%48c(cc(c%47)C(C)(C)C)S%47(=[O][Ni]%49%32([O]%48[Ni]%35([O]=%45)([O]3%46)([O]=C9O%30)[O]=C%10O%49)([O]%38c3c%47cc(cc3S(=[O]%40)(=O)c%29cc(c%44)C(C)(C)C)C(C)(C)C)[O]=C(c3cc(cc(c3)C(=[O]%28)O%21)C(=[O]%42)O%20)O%43)=O)=O)(=[O]4)=O)O2)O%41)[O]%24c2c%39cc(cc2S(=[O]%25)(=O)c2c([O]%27%33)c(S(=[O]%31)(=O)c%36cc(c%37)C(C)(C)C)cc(c2)C(C)(C)C)C(C)(C)C)=O)=O)O%19)C(=[O]%15)O%14)[O]=C(c2cc(cc(c2)C(=[O]%12)O%13)C(=[O]%17)O%26)O%11)O6)=O)cc(c%34)C(C)(C)C)=O)=O)O%22)=O)[O]%168)(=[O]%18)=O)O5)O1)=O)cc(c%23)C(C)(C)C)=O)=O)O7)C(C)(C)C)=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: 26.0148 ± 0.0012 Å
• b: 26.0148 ± 0.0012 Å
• c: 43.71 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 29582 ± 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: 0.1226
• Residual factor for significantly intense reflections: 0.104
• Weighted residual factors for significantly intense reflections: 0.3171
• Weighted residual factors for all reflections included in the refinement: 0.3438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No