Information card for entry 4108267

Structure parameters

• Common name: MOP-23
• Formula: C436 H556 Cu24 N28 O168
• Calculated formula: C316 H188 Cu24 N6 O120
• SMILES: c1c2ccc3ccc(cc13)C1=[O][Cu]345([O]=C6O[Cu]73(O1)([O]=C(c1cc3cc(ccc3cc1)C1=[O][Cu]389([Cu]%10%11(O1)([O]=C(c1cc%12cc(ccc%12cc1)C1=[O][Cu]%12%13%14([O]=C%15O[Cu]%16%12([O]=C(c%12ccc%17ccc(cc%17c%12)C%12=[O][Cu]%17%18%19([O]=C2O[Cu]2%18([O]=C(O%17)c%17cc%18cc(ccc%18cc%17)C%17=[O][Cu]%18%20%21([O]=C(O[Cu]%22%18(O%17)([O]=C(c%17ccc%18ccc(cc%18c%17)C%17=[O][Cu]%18%23%24([Cu]%25%26(O%17)([OH2])[O]=C(c%17ccc%27ccc(cc%27c%17)C%17=[O][Cu]%27%28%29([O]=C(c%30ccc%31ccc(cc%31c%30)C(O%19)=[O]2)O[Cu]%28([O]=C(O%27)c2ccc%19ccc%15cc%19c2)(O%17)([O]=C(c2cc%15cc(ccc%15cc2)C2=[O][Cu]%15%17%19([O]=C%27c%28ccc%30ccc(cc%30c%28)C%28=[O][Cu]%30%31%32([O]=C(c%33cc%34cc(ccc%34cc%33)C%33=[O][Cu]%34%35%36([O]=C(O[Cu]%34(O%33)([O]=C(c%33ccc%34ccc(cc%34c%33)C(=[O]8)O%10)O%35)([O]=C(c8cc%10cc(ccc%10cc8)C(O%14)=[O]%16)O%36)[OH2])c8cc%10cc(ccc%10cc8)C(O%15)=[O][Cu]%17(O%27)([O]=C(c8cc%10cc(ccc%10cc8)C(=[O]%23)O%25)O%19)(O2)[OH2])[O]=CN(CC)CC)O[Cu]2%30(O%28)([OH2])[O]=C(c8cc%10cc(ccc%10cc8)C8=[O][Cu]%10%14%15([O]=C(O[Cu]%10(O8)([O]=C(c8cc%10cc(ccc%10cc8)C(O9)=[O]%11)O%14)([O]=C(c8cc9cc(ccc9cc8)C(O5)=[O]7)O%15)[OH2])c5ccc7ccc(cc7c5)C5=[O][Cu]789([Cu](O5)([O]=C(c5ccc%10ccc(cc%10c5)C(O%32)=[O]2)O7)([O]=C(c2ccc5ccc(cc5c2)C(O%24)=[O]%26)O8)(OC(c2cc5cc(ccc5cc2)C(O%21)=[O]%22)=[O]9)[OH2])[O]=CN(CC)CC)[OH2])O%31)[O]=CN(CC)CC)[OH2])O%29)[OH2])[OH2])O%18)[OH2])O%20)[OH2])c2cc5cc6ccc5cc2)[O]=CN(CC)CC)([OH2])O%12)[O]=CN(CC)CC)O%13)(O1)[OH2])[O]=CN(CC)CC)O3)[OH2])[OH2])O4)[OH2])[OH2]
• Title of publication: Control of Vertex Geometry, Structure Dimensionality, Functionality, and Pore Metrics in the Reticular Synthesis of Crystalline Metal-Organic Frameworks and Polyhedra
• Authors of publication: Hiroyasu Furukawa; Jaheon Kim; Nathan W. Ockwig; Michael O'Keeffe; Omar M. Yaghi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 11650 - 11661
• a: 44.289 ± 0.002 Å
• b: 39.49 ± 0.002 Å
• c: 37.176 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 65020 ± 6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c e
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.1497
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2026
• Weighted residual factors for all reflections included in the refinement: 0.2282
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No