Information card for entry 1559380

Structure parameters

• Formula: C504 H744 Cu24 N24 O144
• Calculated formula: C224 H116 Cu24 N4 O144
• SMILES: C12c3cc(cc(c3)C3=[O][Cu]456([Cu]78(O3)([O]=C(c3cc(cc(c3)C3=[O][Cu]9%10%11([Cu]%12%13([O]=C(c%14cc([O])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([O]=C%22c%23cc(cc(c%23)C%23=[O][Cu]%24%25%26([O]=C%27c%28cc(cc(C%29=[O][Cu]%30%31%32([Cu]%33([O]=C(c%34cc(O)cc(c%34)C(O%20)=[O][Cu]%19(O%22)([O]=C(c%19cc(cc(c%19)C%19=[O][Cu]%20%22%34([Cu]%35([O]=C(c%36cc(cc(c%36)C%36=[O][Cu]%37%38%39([Cu]%40%41([O]=C(c%42cc(cc(C%43=[O][Cu]%44%45%46([Cu]%47(O%43)([O]=C(c%43cc(cc(c%43)C%43=[O][Cu]%48%49([O]=1)([Cu](O2)([O]=C(c1cc(cc(C2=[O][Cu]%50%51%52([O]=C(c%53cc(cc(c%53)C(=[O]5)O7)OC)O[Cu]%50(O2)([O]=C(c2cc(cc(c2)C(=[O]%34)O%35)OCC)O%51)([O]=C(c2cc(cc(C(=[O]%38)O%40)c2)OCC)O%52)[O]=CN(C)C)[OH2])c1)O)O%48)([O]=C(c1cc(cc(c1)C1=[O][Cu]257([Cu]([O]=C(c%34cc(cc(c%34)C(=[O]%11)O%13)O)O2)(OC(c2cc(cc(C(=[O]%31)O%33)c2)OCC)=[O]5)([OH2])([O]=C(c2cc(cc(c2)C(=[O]%46)O%47)O)O7)O1)[OH2])OCC)O%49)(O%43)[O]=CN(C)C)[OH2])OCC)O%44)([O]=C(c1cc(cc(C(O%25)=[O][Cu]%24(O%27)(O%23)([O]=C(c2cc(cc(c2)C(O%39)=[O]%41)O)O%26)[OH2])c1)O)O%45)[OH2])[OH2])c%42)O)O%37)(O%36)[OH2])[OH2])O)O%20)([O]=C(c1cc(cc(c1)C(=[O]%17)O%18)O)O%22)(O%19)[OH2])[OH2])OCC)O%21)(O%14)[O]=CN(C)C)O%30)([O]=C(c1cc(cc(C(O%10)=[O]%12)c1)OCC)O%32)([O]=CN(C)C)O%29)[OH2])c%28)OC)[OH2])OC)[OH2])OCC)O%15)([O]=C(c1cc(cc(C(O6)=[O]8)c1)O)O%16)[OH2])[OH2])O9)(O3)[OH2])[OH2])O)O4)[OH2])[OH2])OC
• Title of publication: Porous metal-organic alloys based on soluble coordination cages
• Authors of publication: Antonio, Alexandra M.; Korman, Kyle J.; Yap, Glenn; Bloch, Eric D.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 38.162 ± 0.002 Å
• b: 30.3222 ± 0.0017 Å
• c: 28.8145 ± 0.0017 Å
• α: 90°
• β: 110.311 ± 0.003°
• γ: 90°
• Cell volume: 31270 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1074
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.2454
• Weighted residual factors for all reflections included in the refinement: 0.2855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No