Information card for entry 4117930

Structure parameters

• Formula: C216 H108 Ni24 O126 S24
• Calculated formula: C216 H96 Ni24 O126 S24
• SMILES: c12c3cccc1S1(c4c5[O]6[Ni]789([O]%10%11[Ni]%12%13%14([O]=S3(=O)c3c%15c(S%16(c%17c%18c(S(=[O][Ni]%19%206%10[O]%18[Ni]6%11([O]=%16)([O]%12%15)[O]=C(c%10cc%11cc(c%10)C%10=[O][Ni]%12%15%16%18[O]%21%22[Ni]%23%24%25([O]=S%26(c%27c%28c(ccc%27)S%27(c%29c%30[O]%31[Ni]%32%21([O]%23%28)([O]=%27)[O]=C(c%21cc(cc(c%21)C(=[O]%19)O6)C6=[O][Ni]%19%21%23%27[O]%28%33[Ni]%34%35%36%37[O]=S%38(c%39c(c(ccc%39)S(c%39c%40[O]%23[Ni]%23%41%28(O6)[O]=S(=O)(c%40ccc%39)c6c%28c(S%39(c%40c(c%38ccc%40)[O]%35[Ni]%35%33([O]%23%28)([O]=%39)[O]=C(c%23cc%28cc(c%23)C%23=[O][Ni]%33%38%39%40[O]=C%42c%43cc(cc(c%43)C(=[O][Ni]%43%22%31([O]=S(=O)(c%30ccc%29)c%22c(c(S(c%29c(c%26ccc%29)[O]%16%24)(=[O]%15)=O)ccc%22)[O]%12%43)[O]=C%28O%32)O%18)C%12=[O][Ni]%15%16%18%22[O]%24%26[Ni]%28%29%30([O]=S%31(c%32c(c(ccc%32)S(c%32c%43[O]%18[Ni]%18%44%45%24[O]=S(=O)(c%43ccc%32)c%24c%32c(S%43(c%46c(c%31ccc%46)[O]%29[Ni]%26([O]%18%32)([O]=%43)([O]=C(c%18cc(cc(c%18)C(=[O]8)O%13)C8=[O][Ni]%13%18%26%29[O]%31%32[Ni]%43%46%47%48[O]=S%49(c%50c(c(ccc%50)S(c%50c%51[O]%26[Ni]%26%52%31(O8)[O]=S(=O)(c%51ccc%50)c8c%31c(S%50(c%51c(c%49ccc%51)[O]%46[Ni]%32([O]%26%31)([O]=%50)([O]=C(c%26cc(cc(c%26)C(=[O]%27)O%36)C(=[O]9)O%20)O%52)[O]=C(c9cc(cc(c9)C(=[O]%35)O%37)C9=[O][Ni]%20%26%27%31[O]%32%33[Ni]%33%35([O]=S%36(c%37c(c(ccc%37)S(c%37c%46[O]%40[Ni]%40%32(O%42)([O]=S(=O)(c%46ccc%37)c%32c(c(S(c%37c(c%36ccc%37)[O]%27%35)(=[O]%26)=O)ccc%32)[O]%20%40)[O]=C(c%20cc(cc(c%20)C(=[O]%29)O%47)C(=[O]%22)O%45)O%31)(=[O]%39)=O)[O]%38%33)=O)(O%23)O9)O%48)=O)ccc8)(=[O]%18)=O)[O]%13%43)=O)O%44)[O]=C%11O%30)=O)ccc%24)(=[O]%16)=O)[O]%15%28)=O)O%12)O%41)=O)ccc6)(=[O]%21)=O)[O]%19%34)=O)O%25)=O)=O)O%10)O%14)(=O)c5ccc4)ccc%17)=O)ccc3)[O]27)[O]=1)=O
• 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: 25.5358 ± 0.001 Å
• b: 25.5358 ± 0.001 Å
• c: 60.059 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 33916 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.2154
• Weighted residual factors for all reflections included in the refinement: 0.2254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No