Information card for entry 4121784

Structure parameters

• Formula: C336 H324 Ni24 O126 S24
• Calculated formula: C336 H312 Ni24 O126 S24
• SMILES: c12c3cc(cc1S1(=[O][Ni]4567[O]89[Ni]%10%11%12([O]=S3(=O)c3c%13c(S%14(=[O][Ni]%15%169([O]9[Ni]%17%188([O]5c5c1cc(cc5S(=[O]%18)(=O)c1c9c%14cc(c1)C(C)(C)C)C(C)(C)C)[O]=C(c1ccc(C5=[O][Ni]89%14%18[O]%19%20[Ni]%21%22%23%24[O]=S%25(c%26c%27c(cc(c%26)C(C)(C)C)S%26(=[O][Ni]%28%29%19([O]%21%27)[O]8c8c%26cc(cc8S(=[O]9)(=O)c8c9c(S%19(c%21c(c%25cc(c%21)C(C)(C)C)[O]%22[Ni]%20([O]%149)([O]=%19)(O5)[O]=C(c5ccc(C9=[O][Ni]%14%19%20%21[O]%22%25[Ni]%26%27%30([O]%19c%19c%31S(c%32c%33c(S%34(c%35c%36c(S%37(c%38c([O]%27[Ni]%27%22([O]=%37)([O]%36[Ni]%22%25([O]=%34)([O]%20%33)[O]=C(O%27)c%20ccc(C%25=[O][Ni]%27%33%34%36[O]%37%39[Ni]%40%41%42([O]=S%43(c%44c%45c(S%46(c%47c%48c(S%49(c%50c(c(S(c%51c(c%43cc(c%51)C(C)(C)C)[O]%34%41)(=[O]%33)=O)cc(c%50)C(C)(C)C)[O]%27[Ni]%27%33%39([O]%48[Ni]%37([O]%40%45)([O]=%46)([O]=C(O%42)c%34ccc(C(=[O]%16)O%12)cc%34)[O]=C(c%12ccc(C%16=[O][Ni]%34%37%39%40[O]%41%42[Ni]%43%45%46([O]%37c%37c%48cc(cc%37S(=[O]%43)(=O)c%37c%43[O]%45[Ni]%45%50%41([O]=S(=O)(c%43cc(c%37)C(C)(C)C)c%37c%41c(S%43(c%51c(c(S%48(=[O]%34)=O)cc(c%51)C(C)(C)C)[O]%39[Ni]%42([O]%45%41)([O]=%43)([O]=C(c%34ccc(C(=[O]%29)O%18)cc%34)O%50)[O]=C(c%18ccc(C%29=[O][Ni]%34%39%41%42[O]%43%45[Ni]%48%50%51([O]%39c%39c%52S(c%53c%54c(S%55(c%56c%57c(S%58(c%59c(c(S(c%39cc(c%52)C(C)(C)C)(=[O]%48)=O)cc(c%59)C(C)(C)C)[O]%50[Ni]%39%43([O]=%58)([O]%57[Ni]%45([O]=%55)([O]%41%54)([O]=C(O%39)c%39ccc(C(=[O]%22)O%21)cc%39)[O]=C(O%42)c%21ccc(C(=[O]%33)O%36)cc%21)[O]=C(c%21ccc(C(=[O]%23)O%28)cc%21)O%51)=O)cc(c%56)C(C)(C)C)=O)cc(c%53)C(C)(C)C)(=[O]%34)=O)O%29)cc%18)O%40)=O)cc(c%37)C(C)(C)C)[O]=C(c%18ccc(C(=[O]%17)O%15)cc%18)O%46)C(C)(C)C)O%16)cc%12)O%27)[O]=%49)=O)cc(c%47)C(C)(C)C)=O)cc(c%44)C(C)(C)C)=O)O%25)cc%20)[O]=C(c%12ccc(C(=[O]%11)O6)cc%12)O%30)c(S(c%19cc(c%31)C(C)(C)C)(=[O]%26)=O)cc(c%38)C(C)(C)C)=O)cc(c%35)C(C)(C)C)=O)cc(c%32)C(C)(C)C)(=[O]%14)=O)O9)cc5)O%24)=O)cc(c8)C(C)(C)C)C(C)(C)C)=O)=O)cc1)O7)[O]%10%13)=O)cc(c3)C(C)(C)C)[O]24)=O)C(C)(C)C
• 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: 40.715 ± 0.002 Å
• b: 40.715 ± 0.002 Å
• c: 80.041 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 114908 ± 14 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: 0.2099
• Residual factor for significantly intense reflections: 0.1564
• Weighted residual factors for significantly intense reflections: 0.4164
• Weighted residual factors for all reflections included in the refinement: 0.4916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No