Information card for entry 7707115

Structure parameters

• Formula: C325 H374 Co30 N30 O92 S24
• Calculated formula: C313 H336 Co30 N24 O92 S24
• SMILES: [Co]1234([S]5c6cc(cc7[S]8[Co]9%10([O]%11[Co]%12%13%14%15[S](c%16c%17[O]%12[Co]%12%18%19([S](c%20c([O]2%12)c5cc(c%20)C(C)(C)C)c%17cc(c%16)C(C)(C)C)OC(=O)c2n%18[n]5[Co]%12%16%17([O]%18%20[Co]%21%22([S]%23c%24cc(cc%25[S]%26[Co]%18([O]%18[Co]%27%28%29%30[S](c%31cc(cc%26c%18%31)C(C)(C)C)c%18c%26[O]%27[Co]%27%31([S](c%32cc(cc%23c%32[O]%21%27)C(C)(C)C)c%26cc(C(C)(C)C)c%18)([O]%28=C%20c5c2)n2[n]5[Co]%18%20%21[O]([Co]%23%26%27([S]%28c%32cc(cc%33[S]%34[Co]%35([O]%23c%32%33)([O]%23[Co]%32%33%36[S](c%37c%38[O]%32[Co]%32%39([S](c%38cc(c%37)C(C)(C)C)c%37c([O]%26%32)c%28cc(c%37)C(C)(C)C)([O]=C([O]%20%27%35)c%20n%21[n]%30c(C(=O)O%29)c%20)[n]%20n%21[Co]%26%27%28[O]([Co]%29%30%32([S]%35c%37c%38[O]%30[Co]%30%40([S](c%38cc(c%37)C(C)(C)C)c%37c%38[O]%30[Co]%30%41%42[S](c%38cc(c%37)C(C)(C)C)c%37c%38[O]%30[Co]%30%43([S](c%38cc(c%37)C(C)(C)C)c%37c([O]%29%30)c%35cc(c%37)C(C)(C)C)([n]%29n%30[Co]%35%37%38([O]%44%45[Co]%46%47([S]%48c%49cc(cc%50[S]%51[Co]%44([O]%44[Co]%52%53%54%55[S](c%56c%44c%51cc(c%56)C(C)(C)C)c%44cc(C(C)(C)C)cc%51[S]%56[Co]%57([O]%52c%44%51)(OC(=O)c%44[n]%57n%51[Co]%52%57%58[O]([Co]%59%60%61([S]%62c%63c%64[O]%59[Co]%59%65%66%67[S](c%64cc(c%63)C(C)(C)C)c%63c%64[O]%65[Co]%65%68%69([S](c%70c%71[O]%65[Co]%65([S](c%72c([O]%60%65)c%62cc(C(C)(C)C)c%72)c%71cc(c%70)C(C)(C)C)([O]%52C)([OH]C)[O]%57%61C(=[O]%59%68)c%52n%58[n]%55c(C(=O)O%54)c%52)c%64cc(c%63)C(C)(C)C)[n]%52n%54[Co]%55([O]1C(=O)c%54cc%52C(=O)O%69)([O]9C)[O]4%10C(=[O]%14%19)c1n%55[n]%67c(c1)C(=O)O%66)[OH2])C(=O)c%51c%44)([O]%53=C%45c%30cc%29C(=O)O%43)[O]%46c1c%56cc(cc%481)C(C)(C)C)([O]%37C(=O)c1n%38[n]%42c(c1)C(=O)O%41)([O]%47c%49%50)[OH2])C(C)(C)C)([OH]C)[O]%35C)[OH]C)[O]=C([O]%27%32%40)c%21cc%20C(=O)O%39)([O]%26C)[OH]C)[OH2])C(=O)c1[n]%28n%33c(c1)C(=O)O%36)c1cc(C(C)(C)C)cc%34c%231)([O]%18C)[OH]C)C(C)(C)C)[OH2])C(=O)c5cc2C(=O)O%31)([O]%16C(=O)c1[n]%17n%15c(C(=O)O%13)c1)([O]%22c%24%25)[OH2])C(C)(C)C)([O]%12C)[OH]C)[OH]C)c1c%11c8cc(C(C)(C)C)c1)([O]3c67)[OH2])C(C)(C)C)[OH2]
• Title of publication: A novel series of giant cobalt-calixarene macrocycles: ring-expansion and modulation of pore apertures through recrystallization.
• Authors of publication: Zhang, Kai; Du, Shao-Wu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 18
• Pages of publication: 6181 - 6187
• a: 54.4788 ± 0.0009 Å
• b: 30.7508 ± 0.0003 Å
• c: 38.316 ± 0.0008 Å
• α: 90°
• β: 110.4 ± 0.002°
• γ: 90°
• Cell volume: 60163.7 ± 1.9 ų
• Cell temperature: 120 ± 0.14 K
• Ambient diffraction temperature: 120 ± 0.14 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1286
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.195
• Weighted residual factors for all reflections included in the refinement: 0.2245
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No