Information card for entry 4104355

Structure parameters

• Common name: none
• Formula: C198 H162 Cu12 N18 O60
• Calculated formula: C198 H162 Cu12 N18 O60
• SMILES: C12c3ccc4c(c3)c3c([nH]4)ccc(c3)C3=[O][Cu]456([O]=C7c8ccc9c(c8)c8cc(ccc8[nH]9)C8=[O][Cu]9%10%11([O]=C%12c%13ccc%14c(c%13)c%13cc(ccc%13[nH]%14)C%13=[O][Cu]%14%15%16([O]=C%17c%18ccc%19c(c%18)c%18cc(ccc%18[nH]%19)C%18=[O][Cu]%19%20%21([O]=C%22c%23ccc%24c(c%23)c%23cc(ccc%23[nH]%24)C%23=[O][Cu]%24%25%26([O]=C(c%27ccc%28c(c%27)c%27cc(ccc%27[nH]%28)C%27=[O][Cu]%28%29([Cu]%30([O]=1)([O]=CN(CC)CC)([O]=C(O%28)c1ccc%28[nH]c%31c(c%28c1)cc(cc%31)C(O%10)=[O][Cu]%11(O%12)([O]=C(O9)c1ccc9[nH]c%10c(c9c1)cc(cc%10)C(O%20)=[O][Cu]%21(O%22)([O]=C(O%19)c1ccc9[nH]c%10c(c9c1)cc(cc%10)C(=[O]%29)O%30)([O]=CN(CC)CC)O%18)([O]=CN(CC)CC)O8)O%27)(O2)[OH2])O[Cu]1%26(O%23)([O]=C(O%24)c2ccc8[nH]c9c(c8c2)cc(cc9)C(O5)=[O][Cu]6(O3)(O7)([O]=C(O4)c2ccc3[nH]c4c(c3c2)cc(cc4)C(O%15)=[O][Cu]%16(O%13)(O%17)([O]=C(O%14)c2ccc3[nH]c4c(c3c2)cc(cc4)C(O%25)=[O]1)[O]=CN(CC)CC)[O]=CN(CC)CC)[O]=CN(CC)CC)[OH2])[OH2])[OH2])[OH2])[OH2]
• Title of publication: Interconversion between Molecular Polyhedra and Metal-Organic Frameworks
• Authors of publication: Jian-Rong Li; Daren J. Timmons; Hong-Cai Zhou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 6368 - 6369
• a: 24.56 ± 0.003 Å
• b: 24.56 ± 0.003 Å
• c: 59.19 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 30920 ± 7 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.1457
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.2459
• Weighted residual factors for all reflections included in the refinement: 0.2627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No