Information card for entry 1559379

Structure parameters

• Formula: C428 H552 Cu24 N24 O144
• Calculated formula: C264 H184 Cu24 N4 O144
• SMILES: [OH2][Cu]1234[Cu]567([OH2])[O]=C(c8cc(cc(c8)OCCCCCC)C8=[O][Cu]9%10%11([OH2])[Cu]%12%13([OH2])([O]=C(c%14cc(cc(c%14)OC)C%14=[O][Cu]%15%16%17([OH2])[Cu]%18%19([OH2])([O]=C(c%20cc(cc(c%20)OCCC)C%20=[O][Cu]%21%22%23([OH2])[Cu]%24([O]=CN(C)C)([O]=C(c%25cc(cc(c%25)OCC)C%25=[O][Cu]%26%27%28([OH2])[Cu]%29%30(O%25)([OH2])[O]=C(c%25cc(cc(c%25)OCCCCCC)C%25=[O][Cu]%31%32%33([O]=C(c%34cc(C(=[O]%22)O%24)cc(c%34)OC)O[Cu]%22%31([OH2])([O]=C(c%24cc(cc(c%24)OC)C%24=[O][Cu]%31%34%35([OH2])[Cu]%36([OH2])([O]=C(c%37cc(cc(c%37)OCCC)C%37=[O][Cu]%38%39%40([OH2])[Cu]([O]=CN(C)C)([O]=C(c%41cc(cc(c%41)OCC)C(=[O]3)O6)O%38)([O]=C(c3cc(cc(c3)OC)C(=[O]%11)O%13)O%39)(OC(c3cc(C(=[O]%33)O%22)cc(c3)OCC)=[O]%40)O%37)O%31)([O]=C(c3cc(cc(c3)OCCC)C3=[O][Cu]6%11%13([OH2])[Cu]%22([O]=CN(C)C)([O]=C(c%31cc(cc(c%31)OCC)C(=[O]4)O7)O6)([O]=C(c4cc(cc(c4)OC)C4=[O][Cu]67%31([OH2])[Cu]([OH2])([O]=C(c%33cc(cc(c%33)OC)C(=[O]%17)O%19)O6)(OC(c6cc(cc(c6)OCC)C6=[O][Cu]%17%19%33([OH2])[Cu]([O]=CN(C)C)([O]=C(c%37cc(cc(c%37)OCC)C(=[O]%28)O%30)O%17)(OC(c%17cc(cc(c%17)OC)C%17=[O][Cu]%28%30%37([OH2])[Cu]([OH2])([O]=C(c%38cc(cc(c%38)OC)C(=[O]%35)O%36)O%28)(OC(c%28cc(cc(c%28)OCC)C(=[O]%13)O%22)=[O]%30)([O]=C(c%13cc(C(O%27)=[O]%29)cc(c%13)OCCCCCC)O%37)O%17)=[O]%19)(O6)[O]=C(c6cc(C(O%16)=[O]%18)cc(c6)OCCC)O%33)=[O]7)([O]=C(c6cc(C(=[O]2)O5)cc(c6)OCCCCCC)O%31)O4)O%11)O3)O%34)O%24)O%32)O%25)[OH2])O%26)O%21)([O]=C(c2cc(C(O%10)=[O]%12)cc(c2)OCC)O%23)O%20)O%15)O%14)O9)O8)O1
• 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: 34.0993 ± 0.0015 Å
• b: 34.2455 ± 0.0015 Å
• c: 23.9647 ± 0.0011 Å
• α: 90°
• β: 113.073 ± 0.002°
• γ: 90°
• Cell volume: 25746 ± 2 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: 0.1244
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.2348
• Weighted residual factors for all reflections included in the refinement: 0.295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No