Information card for entry 4108264

Structure parameters

• Common name: MOP-14
• Formula: C360 H512 Br24 Cu24 N48 O180
• Calculated formula: C192 H72 Br24 Cu24 O120
• SMILES: C12c3cc(C4=[O][Cu]567([O]=C8c9cc(C%10=[O][Cu]%11%12%13([O]=C%14c%15cc(C%16=[O][Cu]%17%18([O]=1)([Cu]1(O2)([OH2])([O]=C(c2cc(C%19=[O][Cu]%20%21%22([O]=C%23c%24cc(C%25=[O][Cu]%26%27%28([O]=C%29c%30cc(C%31=[O][Cu]%32%33%34([O]=C%35c%36cc(C(O%22)=[O][Cu]%20(O%23)([OH2])([O]=C(c%20cc(C%22=[O][Cu]%23%37%38([O]=C%39c%40cc(C%41=[O][Cu]%42%43%44([O]=C%45c%46cc(C%47=[O][Cu]%48%49%50([O]=C(c%51cc(C(O%38)=[O][Cu]%23(O%39)([OH2])([O]=C(c%23cc(C(O%18)=[O]1)cc(c%23)Br)O%37)O%22)cc(c%51)Br)O[Cu]1%48([OH2])([O]=C(c%18cc(C%22=[O][Cu]%23%37%38([O]=C%39c%48cc(C%51=[O][Cu]%52%53%54([O]=C(c%55cc(C%56=[O][Cu]%57%58%59([O]=C(c%60cc(C(O%37)=[O][Cu]%38(O%39)([O]=C(c%37cc(C(O7)=[O][Cu]5(O8)([OH2])([O]=C(c5cc(C(O%50)=[O]1)cc(c5)Br)O6)O4)cc(c%37)Br)O%23)(O%22)[OH2])cc(c%60)Br)O[Cu]1%57([OH2])([O]=C(c4cc(C(O%28)=[O][Cu]%26(O%29)([OH2])([O]=C(c5cc(C(O%12)=[O][Cu]%13(O%14)([O]=C(c6cc(C(O%59)=[O]1)cc(c6)Br)O%11)(O%10)[OH2])cc(c5)Br)O%27)O%25)cc(c4)Br)O%58)O%56)[OH2])cc(c%55)Br)O[Cu]1%52([OH2])([O]=C(c4cc(C(O%43)=[O][Cu]%44(O%45)([O]=C(c5cc(C(O%34)=[O][Cu]%32(O%35)([OH2])([O]=C(c6cc(C(O%54)=[O]1)cc(c6)Br)O%33)O%31)cc(c5)Br)O%42)(O%41)[OH2])cc(c4)Br)O%53)O%51)[OH2])cc(c%48)Br)[OH2])cc(c%18)Br)O%49)O%47)[OH2])cc(c%46)Br)[OH2])cc(c%40)Br)[OH2])cc(c%20)Br)O%21)O%19)cc(c%36)Br)[OH2])cc(c%30)Br)[OH2])cc(c%24)Br)[OH2])cc(c2)Br)O%17)O%16)[OH2])cc(c%15)Br)[OH2])cc(c9)Br)[OH2])cc(c3)Br
• 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: 29.663 ± 0.002 Å
• b: 29.663 ± 0.002 Å
• c: 29.663 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 26100 ± 3 ų
• Cell temperature: 258 ± 2 K
• Ambient diffraction temperature: 258 ± 2 K
• Number of distinct elements: 6
• Space group number: 229
• Hermann-Mauguin space group symbol: I m -3 m
• Hall space group symbol: -I 4 2 3
• Residual factor for all reflections: 0.1251
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.1887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No