Information card for entry 4125163

Structure parameters

• Formula: C192 Cu24 O144
• Calculated formula: C192 Cu24 O144
• SMILES: C12c3cc(C4=[O][Cu]567([Cu]89([OH2])(O4)[O]=C(c4cc(C%10=[O][Cu]%11%12%13([Cu]%14%15([O]=C(c%16cc(cc(c%16)O)C%16=[O][Cu]%17%18%19([O]=C%20c%21cc(C%22=[O][Cu]%23%24([Cu]%25([O]=1)([O]=C(c1cc(cc(C%26=[O][Cu]%27%28%29([Cu]%30%31(O%26)([O]=C(c%26cc(cc(c%26)O)C%26=[O][Cu]%32%33%34([Cu]%35%36([OH2])([O]=C(c%37cc(C%38=[O][Cu]%39%40%41([Cu]%42([O]=C(c%43cc(cc(c%43)O)C%43=[O][Cu]%44%45%46([Cu]%47([OH2])([O]=C(c%48cc(C%49=[O][Cu]%50%51%52([Cu]([O]=C(c%53cc(cc(c%53)O)C(=[O]5)O8)O%52)([O]=C(c5cc(C(=[O]%40)O%42)cc(c5)O)O%50)(OC(c5cc(cc(C(O%25)=[O]%24)c5)O)=[O]%51)(O%49)[OH2])[OH2])cc(c%48)O)O%45)([O]=C(c5cc(C8=[O][Cu]%24%25%40([Cu]([O]=C(c%42cc(cc(c%42)O)C(O6)=[O]9)O%40)([O]=C(c6cc(C9=[O][Cu]%40%42%45([Cu]([O]=C(c%48cc(cc(c%48)O)C(=[O]%44)O%47)O%45)([O]=C(c%44cc(C%45=[O][Cu]%47%48%49([Cu]([O]=C(c%50cc(cc(c%50)O)C(=[O]%32)O%36)O%49)([O]=C(c%32cc(C(=[O]%12)O%15)cc(c%32)O)O%47)(O%45)(OC(c%12cc(C(O%19)=[O][Cu]%17(O%20)([OH2])([O]=C(c%15cc([C](O%27)O%31)cc(c%15)[OH2])O%18)O%16)cc(c%12)O)=[O]%48)[OH2])[OH2])cc(c%44)O)O%40)(O9)(OC(c9cc(C(O%34)=[O]%35)cc(c9)O)=[O]%42)[OH2])[OH2])cc(c6)O)O%24)(OC(c6cc(cc(C(O%11)=[O]%14)c6)O)=[O]%25)(O8)[OH2])[OH2])cc(c5)O)O%46)O%43)[OH2])O%41)([O]=C(c5cc(C(=[O]%28)O%30)cc(c5)O)O%39)(O%38)[OH2])[OH2])cc(c%37)O)O%33)O%26)[OH2])O%29)[OH2])[OH2])c1)O)O%23)([OH2])O%22)(O2)[OH2])cc(c%21)O)[OH2])O%13)(O%10)[OH2])[OH2])cc(c4)O)O7)[OH2])cc(c3)O
• Title of publication: Poly(isophthalic acid)(ethylene oxide) as a Macromolecular Modulator for Metal-Organic Polyhedra.
• Authors of publication: Chen, Teng-Hao; Wang, Le; Trueblood, Jonathan V.; Grassian, Vicki H.; Cohen, Seth M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 30
• Pages of publication: 9646 - 9654
• a: 27.401 ± 0.011 Å
• b: 27.401 ± 0.011 Å
• c: 35.409 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 26586 ± 18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 3
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No