Information card for entry 4104354

Structure parameters

• Common name: none
• Formula: C204 H174 Cu12 N18 O60
• Calculated formula: C204 H174 Cu12 N18 O60
• SMILES: C12c3ccc4[nH]c5ccc(C6=[O][Cu]789([O]=C%10O[Cu]%117(O6)([O]=C(c6ccc7[nH]c%12ccc(C%13=[O][Cu]%14%15%16([O]=C%17O[Cu]%18%15([O]=C(O%14)c%14ccc%15c(c%19c(ccc(C%20=[O][Cu]%21%22([O]=1)([Cu]1(O2)([O]=C(c2ccc%23[nH]c%24ccc(C%25=[O][Cu]%26%27%28([O]=C%29O[Cu]%28(O%25)([O]=C(c%25ccc%28[nH]c%30ccc(C%31=[O][Cu]%32%33%34([Cu](O%31)([O]=C(c%31ccc%35[nH]c%36ccc(C(O%16)=[O]%18)cc%36c%35c%31)O%32)(OC(c%16ccc%18[nH]c%31ccc(C(=[O]%11)O9)cc%31c%18c%16)=[O]%33)([O]=C(c9ccc%11c(c9)c9c(ccc(C%16=[O][Cu]%18%31%32([O]=C(O[Cu]%18(O%16)([O]=C(c%16ccc%18[nH]c%33ccc(C(O%21)=[O]1)cc%33c%18c%16)O%31)(OC(c1ccc%16[nH]c%18ccc%29cc%18c%16c1)=[O]%32)[O]=C(N(C)C)C)c1ccc%16[nH]c%18ccc%10cc%18c%16c1)[O]=C(N(C)C)C)c9)[nH]%11)O%34)[OH]CC)[OH]CC)cc%30c%28c%25)O%26)([O]=C(O%27)c1ccc9[nH]c%10ccc%17cc%10c9c1)[O]=C(N(C)C)C)[OH]CC)cc%24c%23c2)O%22)([OH]CC)O%20)[OH]CC)c%19)[nH]%15)c%14)(O%13)[O]=C(N(C)C)C)[O]=C(N(C)C)C)cc%12c7c6)O8)[OH]CC)[O]=C(N(C)C)C)cc5c4c3
• 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: 23.2928 ± 0.0017 Å
• b: 27.637 ± 0.002 Å
• c: 24.0457 ± 0.0016 Å
• α: 90°
• β: 97.338 ± 0.002°
• γ: 90°
• Cell volume: 15352.5 ± 1.9 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No