Information card for entry 4104356

Structure parameters

• Formula: C198 H126 Cu12 N18 O54
• Calculated formula: C198 H126 Cu12 N18 O54
• SMILES: C12c3ccc4c(c3)c3cc(ccc3[nH]4)C3=[O][Cu]456([n]7ccccc7)[O]=C7c8ccc9c(c8)c8cc(ccc8[nH]9)C8=[O][Cu]9%10%11([O]=C%12O[Cu]%13%11([O]=C(c%11ccc%14c(c%11)c%11cc(ccc%11[nH]%14)C%11=[O][Cu]%14%15%16([n]%17ccccc%17)[O]=C%17c%18ccc%19c(c%18)c%18cc(ccc%18[nH]%19)C%18=[O][Cu]%19%20%21([n]%22ccccc%22)[O]=C%22c%23ccc%24c(c%23)c%23cc(ccc%23[nH]%24)C%23=[O][Cu]%24%25%26([n]%27ccccc%27)[O]=C(c%27ccc%28c(c%27)c%27cc(ccc%27[nH]%28)C%27=[O][Cu]%28%29([n]%30ccccc%30)(O1)[O]=C(O[Cu]%28([O]=2)([OH2])([O]=C(O%29)c1cc2c%28c([nH]c2cc1)ccc(C(O%19)=[O][Cu]%21(O%22)([O]=C(O%20)c1cc2c%19c([nH]c2cc1)ccc(C(O%10)=[O]%13)c%19)([OH2])O%18)c%28)O%27)c1ccc2c(c1)c1cc%12ccc1[nH]2)O[Cu]1%26(O%23)([O]=C(O%24)c2ccc%10[nH]c%12c(c%10c2)cc(cc%12)C(O5)=[O][Cu]6(O3)(O7)([O]=C(O4)c2ccc3[nH]c4c(c3c2)cc(cc4)C(O%15)=[O][Cu]%16(O%11)(O%17)([O]=C(O%14)c2ccc3[nH]c4c(c3c2)cc(cc4)C(O%25)=[O]1)[OH2])[OH2])[OH2])O9)([OH2])O8)[n]1ccccc1
• 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: 25.293 ± 0.008 Å
• b: 25.293 ± 0.008 Å
• c: 54.096 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 29971 ± 16 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: 0.1416
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.1874
• Goodness-of-fit parameter for all reflections included in the refinement: 0.752
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No