Information card for entry 7112647

Structure parameters

• Formula: C224 H216 Co16 O84 S16
• Calculated formula: C224 H208 Co16 O84 S16
• SMILES: [Co]12345[O]=S6(=O)c7c8c(cc(c7)C(C)(C)C)S7(=O)=[O][Co]9%10%11([O]18)[O]=C(c1cccc(c1)C1=[O][Co]8%12%13%14[O]%15%16[Co]%17%18%19([O]%12c%12c%20S(=O)(c%21c%22c(S%23(=O)c%24c%25c(S%26(=O)c%27c(c(S(c%12cc(c%20)C(C)(C)C)(=[O]%17)=O)cc(c%27)C(C)(C)C)[O]%18[Co]%12%17%15([O]=%26)[O]%25[Co]%15%16([O]=%23)([O]%13%22)[O]=C(O%17)c%13cccc(c%13)C%13=[O][Co]%16%17%18%20[O]%22%23[Co]%25%26%27([O]=S%28(=O)c%29c%30c(cc(c%29)C(C)(C)C)S%29(=O)=[O][Co]%31%32%22([O]%25%30)[O]%22[Co]%25%23([O]=S(=O)(c%23c%22c%29cc(c%23)C(C)(C)C)c%22c(c(S(c%23c(c%28cc(c%23)C(C)(C)C)[O]%18%26)(=[O]%17)=O)cc(c%22)C(C)(C)C)[O]%16%25)([O]=C(c%16cccc(c%16)C%16=[O][Co]%17%18%22%23[O]%25%26[Co]%28%29%30([O]=S%33(=O)c%34c(c(S(=O)(c%35c%36c(S%37(=O)c%38c%39c(S%40(=O)c%41c(c%33cc(c%41)C(C)(C)C)[O]%29[Co]%29%33%26([O]%39[Co]%25([O]%22%36)([O]=%37)(O%16)[O]=C(O%29)c%16cccc(c%16)C(O5)=[O][Co]5%16%22%25[O]3%10[Co]3%10([O]%11c%11c7cc(cc%11S(=[O]3)(=O)c3c(c(S(c7c(c6cc(c7)C(C)(C)C)[O]4%22)(=[O]%16)=O)cc(c3)C(C)(C)C)[O]5%10)C(C)(C)C)([O]=C(c3cc(ccc3)C(=[O]%19)O%12)O9)[O]=C(c3cccc(c3)C(=[O]%33)O%30)O%25)[O]=%40)cc(c%38)C(C)(C)C)cc(c%35)C(C)(C)C)=[O]%18)cc(c%34)C(C)(C)C)[O]%17%28)[O]=C(c3cccc(C(=[O]%27)O%31)c3)O%23)O%32)[O]=C(c3cccc(c3)C(=[O]%15)O%14)O%20)O%13)cc(c%24)C(C)(C)C)cc(c%21)C(C)(C)C)=[O]8)O1)O2
• Title of publication: Modulating guest binding in sulfonylcalixarene-based metal-organic supercontainers
• Authors of publication: Feng-Rong Dai; Dustin C. Becht; Zhenqiang Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 5385
• a: 18.52 ± 0.003 Å
• b: 19.184 ± 0.003 Å
• c: 25.574 ± 0.004 Å
• α: 90.61 ± 0.002°
• β: 99.342 ± 0.002°
• γ: 90.718 ± 0.002°
• Cell volume: 8964 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.2183
• Weighted residual factors for all reflections included in the refinement: 0.2406
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No