Information card for entry 4515377

Structure parameters

• Formula: C192 H72 Cu24 O142
• Calculated formula: C192 H72 Cu24 O142
• SMILES: [Cu]1234([Cu]567([OH2])[O]=C(c8cc(cc(c8)C8=[O][Cu]9%10%11([Cu]%12%13([O]=C(c%14cc(cc(c%14)C%14=[O][Cu]%15%16%17([Cu]%18(O%14)([O]=C(c%14cc(cc(c%14)C%14=[O][Cu]%19%20%21([Cu]%22%23([O]=C(c%24cc(cc(c%24)C%24=[O][Cu]%25%26%27([Cu]%28([O]=C(c%29cc(cc(c%29)C(O%11)=[O]%13)O)O%25)([O]=C(c%11cc(cc(C%13=[O][Cu]%25%29%30([Cu]%31([OH2])(O%13)([O]=C(c%13cc(cc(c%13)C%13=[O][Cu]%32%33%34([Cu]%35%36([O]=C(c%37cc(cc(c%37)C%37=[O][Cu]%38%39%40([Cu]([O]=C(c%41cc(cc(c%41)C%41=[O][Cu]%42%43%44([O]=C(c%45cc(cc(C(=[O]2)O5)c%45)O)O[Cu]2%42([O]=C(c5cc(cc(c5)C5=[O][Cu]%42%45%46([Cu]([O]=C(c%47cc(cc(c%47)C(=[O]%34)O%36)O)O%42)(OC(c%34cc(cc(C%36=[O][Cu]%42%47%48([Cu]([OH2])([O]=C(c%49cc(cc(c%49)C(=[O]%20)O%22)O)O%42)(O%36)(OC(c%20cc(cc(c%20)C(O%33)=[O]%35)O)=[O]%47)[O]=C(c%20cc(cc(c%20)C(=[O]%27)O%28)O)O%48)[OH2])c%34)O)=[O]%45)([O]=C(c%20cc(cc(C%22=[O][Cu]%27%28%33([Cu]([OH2])([O]=C(c%34cc(cc(c%34)C(=[O]%16)O%18)O)O%27)(OC(c%16cc(cc(c%16)C(O%44)=[O]2)O)=[O]%28)(O%22)[O]=C(c2cc(cc(c2)C(=[O]%21)O%23)O)O%33)[OH2])c%20)O)O%46)(O5)[OH2])[OH2])O)O%43)(O%41)[OH2])[OH2])O)O%38)(OC(c2cc(cc(C(O3)=[O]6)c2)O)=[O]%39)([O]=C(c2cc(cc(C(=[O]%29)O%31)c2)O)O%40)(O%37)[OH2])[OH2])O)O%32)(O%13)[OH2])[OH2])O)O%25)[O]=C(c2cc(cc(c2)C(=[O]%10)O%12)O)O%30)[OH2])c%11)O)O%26)(O%24)[OH2])[OH2])O)O%19)(O%14)[OH2])[OH2])O)O%15)([O]=C(c2cc(cc(C(=[O]4)O7)c2)O)O%17)[OH2])[OH2])O)O9)(O8)[OH2])[OH2])O)O1)[OH2]
• Title of publication: Ligand-Based Phase Control in Porous Molecular Assemblies.
• Authors of publication: Barreda, Omar; Bannwart, Gianluca; Yap, Glenn P. A.; Bloch, Eric D.
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2018
• Journal volume: 10
• Journal issue: 14
• Pages of publication: 11420 - 11424
• a: 29.119 ± 0.002 Å
• b: 29.119 ± 0.002 Å
• c: 40.949 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 34721 ± 5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 83
• Hermann-Mauguin space group symbol: P 4/m
• Hall space group symbol: -P 4
• Residual factor for all reflections: 0.1303
• Residual factor for significantly intense reflections: 0.0925
• Weighted residual factors for significantly intense reflections: 0.2691
• Weighted residual factors for all reflections included in the refinement: 0.3157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No