Information card for entry 4515382

Structure parameters

• Formula: C258 H192 Cu24 N12 O144
• Calculated formula: C258 H192 Cu24 N12 O144
• SMILES: [Cu]1234([Cu]567([OH2])[O]=C(c8cc(cc(c8)C8=[O][Cu]9%10%11([Cu]%12%13(O8)([OH2])[O]=C(c8cc(cc(c8)C8=[O][Cu]%14%15%16([Cu]%17%18([OH2])([O]=C(c%19cc(cc(c%19)C%19=[O][Cu]%20%21%22([Cu]%23%24(O%19)([OH2])[O]=C(c%19cc(cc(c%19)C%19=[O][Cu]%25%26%27([Cu]%28%29([OH2])([O]=C(c%30cc(cc(c%30)C%30=[O][Cu]%31%32%33([Cu](O%30)([OH2])([O]=C(c%30cc(cc(c%30)C(=[O]4)O7)OCCCCC)O%31)(OC(c4cc(cc(c4)C4=[O][Cu]7%30%31([O]=C(c%34cc(cc(C(O3)=[O]6)c%34)OC)O[Cu]37([O]=CNC)([O]=C(c6cc(cc(c6)C6=[O][Cu]7%34%35([Cu]([O]=C(c%36cc(cc(C(=[O]%27)O%29)c%36)OC)O7)([O]=CNC)(OC(c7cc(cc(c7)C7=[O][Cu]%27%29%36([Cu]([O]=C(c%37cc(cc(C(=[O]%16)O%18)c%37)OC)O%27)([O]=CNC)(OC(c%16cc(cc(c%16)C(O%31)=[O]3)OC)=[O]%29)([O]=C(c3cc(cc(C(=[O]%10)O%12)c3)OC)O%36)O7)[OH2])OC)=[O]%34)([O]=C(c3cc(cc(C(=[O]%21)O%23)c3)OC)O%35)O6)[OH2])OC)O%30)O4)[OH2])OC)=[O]%32)[O]=C(c3cc(cc(c3)C3=[O][Cu]467([O]=C%10c%12cc(cc(C%16=[O][Cu]%18%21%23([Cu]([O]=CNC)(O%16)([O]=C(c%16cc(cc(C(=[O]2)O5)c%16)OC)O%18)(OC(c2cc(cc(C5=[O][Cu]%16%18%27([Cu]([O]=CNC)(O5)([O]=C(c5cc(cc(C(O%15)=[O]%17)c5)OC)O%16)(OC(c5cc(cc(C(O6)=[O][Cu]4(O%10)([O]=CNC)(OC(c4cc(cc(C(O%26)=[O]%28)c4)OC)=[O]7)O3)c5)OC)=[O]%18)[O]=C(c3cc(cc(C(O%22)=[O]%24)c3)OC)O%27)[OH2])c2)OC)=[O]%21)[O]=C(c2cc(cc(C(O%11)=[O]%13)c2)OC)O%23)[OH2])c%12)OC)[OH2])OC)O%33)[O]=CNC)OCCCCC)O%25)O%19)[O]=CNC)OCCCCC)O%20)[O]=CNC)OCCCCC)O%14)O8)[O]=CNC)OCCCCC)O9)[O]=CNC)OCCCCC)O1)[O]=CNC
• 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: 27.4404 ± 0.0005 Å
• b: 27.4404 ± 0.0005 Å
• c: 119.124 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 77680 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.1624
• Residual factor for significantly intense reflections: 0.1115
• Weighted residual factors for significantly intense reflections: 0.2753
• Weighted residual factors for all reflections included in the refinement: 0.343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No