Information card for entry 4125161

Structure parameters

• Formula: C196 Cu24 O120
• Calculated formula: C196 Cu24 O120
• SMILES: C[OH][Cu]1234[O]=C5c6cc(C7=[O][Cu]89%10([Cu]%11%12([O]=C(c%13cc(C%14=[O][Cu]%15%16%17([Cu]%18%19(O%14)([O]=C(c%14cc(C%20=[O][Cu]%21%22%23([O]=C%24c%25cc(C%26=[O][Cu]%27%28%29([Cu]%30%31([O]=C(c%32cc(ccc%32)C%32=[O][Cu]%33%34%35([Cu]%36%37(O%32)([O]=C(c%32cc(C(=[O][Cu]%21(O%24)([O]=C(c%21cccc(c%21)C%21=[O][Cu]%24%38%39([Cu]%40([OH2])([O]=C(c%41cc(C%42=[O][Cu]%43%44%45([O]=C%46c%47cccc(C%48=[O][Cu]%49%50%51([Cu]%52([O]=C(c%53cc(C(=[O][Cu]3([O]=C(c3cccc(c3)C3=[O][Cu]%54%55%56([Cu]([O]=C(c%57cc(C%58=[O][Cu]%59%60%61([Cu]([O]=C(c%62cc(C(=[O]9)O%11)ccc%62)O%60)([O]=C(c9cc(C(=[O]%27)O%31)ccc9)O%59)(O%58)(OC(c9cccc(C(=[O]%15)O%19)c9)=[O]%61)[OH2])[OH2])ccc%57)O%55)([O]=C(c9cc(C(=[O]%30)O%29)ccc9)O%54)(O3)(OC(c3cc(C(=[O]%52)O%50)ccc3)=[O]%56)[OH2])[OH2])O1)(O5)(OC(c1cc(C3=[O][Cu]59%11([Cu]([O]=C(c%15cc(ccc%15)C(=[O]%12)O%10)O9)(O3)([O]=C(c3cc(ccc3)C(=[O]%24)O%40)O%11)([OH]C)OC(c3cc(C(O%44)=[O][Cu]%43(O%46)([O]=C(c9cc(C(=[O]%37)O%35)ccc9)O%45)(O%42)[OH2])ccc3)=[O]5)[OH2])ccc1)=[O]4)[OH2])O2)ccc%53)O%49)(O%48)([OH2])OC(c1cc(C(=[O]%33)O%36)ccc1)=[O]%51)[OH2])c%47)[OH2])ccc%41)O%38)(O%21)[O]=C(c1cc(C(=[O]%18)O%17)ccc1)O%39)[OH2])O%22)([OH]C)O%20)O%23)ccc%32)O%34)[OH2])[OH2])O%28)(O%26)[OH]C)[OH2])ccc%25)[OH2])ccc%14)O%16)[OH2])[OH2])ccc%13)O8)(O7)[OH2])[OH2])ccc6
• 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: 24.307 ± 0.0019 Å
• b: 24.5206 ± 0.0018 Å
• c: 25.3072 ± 0.0018 Å
• α: 118.393 ± 0.002°
• β: 111.787 ± 0.002°
• γ: 93.769 ± 0.002°
• Cell volume: 11767.2 ± 1.6 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1153
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1582
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 0.803
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No