Information card for entry 4125165

Structure parameters

• Formula: C192 H96 Cu24 O120
• Calculated formula: C192 H96 Cu24 O120
• SMILES: c12cccc(c1)C1=[O][Cu]345([O]=C6c7cccc(c7)C7=[O][Cu]89%10([O]=C%11c%12cccc(c%12)C%12=[O][Cu]%13%14%15([O]=C%16c%17cccc(c%17)C%17=[O][Cu]%18%19%20([O]=C%21c%22cccc(c%22)C%22=[O][Cu]%23%24%25([O]=C%26c%27cccc(c%27)C(O%14)=[O][Cu]%15(O%16)([O]=C(c%14cccc(c%14)C(O5)=[O][Cu]3(O6)([OH2])([O]=C(c3cccc(c3)C3=[O][Cu]56%14([O]=C%15c%16cccc(c%16)C(O%24)=[O][Cu]%25(O%26)([O]=C(c%16cccc(c%16)C%16=[O][Cu]%24%25%26([O]=C%27c%28cccc(c%28)C(O%14)=[O][Cu]5(O%15)([OH2])([O]=C(c5cccc(c5)C5=[O][Cu]%14%15%28([O]=C2O[Cu]2%14([OH2])([O]=C(c%14cccc(c%14)C%14=[O][Cu]%29%30%31([O]=C%32c%33cccc(c%33)C%33=[O][Cu]%34%35%36([O]=C(c%37cccc(c%37)C(O%28)=[O]2)O[Cu]2%35([O]=C(c%28cccc(c%28)C%28=[O][Cu]%35%37%38([O]=C(c%39cccc(c%39)C(O%10)=[O][Cu]8(O%11)([OH2])([O]=C(c8cccc(c8)C(O%36)=[O]2)O9)O7)O[Cu]2%38([O]=C(c7cccc(c7)C7=[O][Cu]89%10([O]=C%11c%36cccc(c%36)C(O%31)=[O][Cu]%30(O%32)([O]=C(c%30cccc(c%30)C(O%26)=[O][Cu]%24(O%27)([OH2])([O]=C(c%24cccc(c%24)C(O9)=[O][Cu]%10(O%11)([O]=C(c9cccc(c9)C(O%19)=[O][Cu]%20(O%21)([O]=C(c9cccc(c9)C(O%37)=[O]2)O%18)(O%17)[OH2])O8)(O7)[OH2])O%25)O%16)O%29)([OH2])O%14)[OH2])O%35)(O%28)[OH2])[OH2])O%34)([OH2])O%33)[OH2])[OH2])O%15)O5)[OH2])O6)O3)[OH2])O%23)(O%22)[OH2])[OH2])O4)O1)O%13)(O%12)[OH2])[OH2])[OH2])[OH2])[OH2])[OH2]
• 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: 27.57 ± 0.002 Å
• b: 27.57 ± 0.002 Å
• c: 27.57 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 20956 ± 3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• 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: 0.0828
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1657
• Weighted residual factors for all reflections included in the refinement: 0.1773
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No