Information card for entry 4110709

Structure parameters

• Formula: C640 H1072 Cu24 N32 O176
• Calculated formula: C524 H768 Cu24 N4 O144
• SMILES: C12=[O][Cu]345([Cu]67([O]=C(c8cc(cc(c8)C8=[O][Cu]9%10%11([Cu]%12%13([OH]CCCCCCCC)(O8)[O]=C(c8cc(cc(c8)OCCCCCCCCCCCC)C8=[O][Cu]%14%15%16([Cu]%17(O8)([O]=C(c8cc(cc(c8)OCCCCCCCCCCCC)C8=[O][Cu]%18%19%20([Cu]%21%22(O8)([O]=C(c8cc(cc(c8)OCCCCCCCCCCCC)C8=[O][Cu]%23%24%25(OC(c%26cc(cc(c%26)OCCCCCCCCCCCC)C(=[O]%10)O%12)=[O][Cu]%10%23(OC(c%12cc(cc(c%12)OCCCCCCCCCCCC)C%12=[O][Cu]%23%26%27([Cu]%28([OH]CCCCCCCC)([O]=C(c%29cc(cc(c%29)C(=[O]%20)O%22)OCCCCCCCCCCCC)O%23)(O%12)OC(c%12cc(cc(c%12)OCCCCCCCCCCCC)C%12=[O][Cu]%20%22%23([Cu]%29%30([O]=C(c%31cc(cc(c%31)OCCCCCCCCCCCC)C%31=[O][Cu]%32%33%34([Cu]([OH]CCCCCCCC)([O]=C(c%35cc(cc(c%35)C%35=[O][Cu]%36%37%38([Cu]([O]=C(c%39cc(cc(c%39)OCCCCCCCCCCCC)C(=[O]%23)O%30)O%36)(OC(c%23cc(cc(c%23)OCCCCCCCCCCCC)C(O%11)=[O]%13)=[O]%37)([OH2])(O%35)[O]=C(c%11cc(cc(c%11)OCCCCCCCCCCCC)C(O%25)=[O]%10)O%38)[O]=CN(C)C)OCCCCCCCCCCCC)O%32)(O%31)([O]=C(c%10cc(cc(c%10)OCCCCCCCCCCCC)C%10=[O][Cu]%11%13%23([Cu]%25(O%10)([O]=C(c%10cc(cc(c%10)OCCCCCCCCCCCC)C%10=[O][Cu]%30%31%32([Cu]([OH]CCCCCCCC)([O]=C(c%35cc(cc(c%35)C%35=[O][Cu]%36%37%38([O]=C(c%39cc(cc(c%39)OCCCCCCCCCCCC)C(O%22)=[O]%29)O[Cu]%36([O]=C(c%22cc(cc(c%22)OCCCCCCCCCCCC)C(=[O]%23)O%25)O%37)(OC(c%22cc(cc(c%22)OCCCCCCCCCCCC)C(O%27)=[O]%28)=[O]%38)([OH2])O%35)[O]=CN(C)C)OCCCCCCCCCCCC)O%30)(O%10)([O]=C(c%10cc(cc(c%10)OCCCCCCCCCCCC)C(=[O]%16)O%17)O%31)[O]=C(c%10cc(cc(c%10)OCCCCCCCCCCCC)C(O%19)=[O]%21)O%32)[OH2])O%11)([O]=C(c%10cc(cc(c%10)OCCCCCCCCCCCC)C(=[O]5)O7)O%13)[OH2])[OH2])O%33)OC(c5cc(cc(c5)OCCCCCCCCCCCC)C(O3)=[O]6)=[O]%34)[OH2])O%20)([OH2])O%12)[OH2])=[O]%26)[OH2])=[O]%24)(O8)[OH2])[OH2])O%18)[OH2])[O]=CN(C)C)O%14)(OC(c3cc1cc(c3)OCCCCCCCCCCCC)=[O]%15)[OH2])[OH2])O9)[OH2])OCCCCCCCCCCCC)O4)(O2)[OH2])[O]=CN(C)C
• Title of publication: Crystal Structure, Dissolution, and Deposition of a 5 nm Functionalized Metal-Organic Great Rhombicuboctahedron
• Authors of publication: Hiroyasu Furukawa; Jaheon Kim; Katherine E. Plass; Omar M. Yaghi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 8398 - 8399
• a: 33.5715 ± 0.0007 Å
• b: 33.5715 ± 0.0007 Å
• c: 68.2468 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 76917 ± 3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.183
• Residual factor for significantly intense reflections: 0.1178
• Weighted residual factors for significantly intense reflections: 0.3336
• Weighted residual factors for all reflections included in the refinement: 0.3641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No