Information card for entry 7209192

Structure parameters

• Formula: C300 H327 Cu12 N9 O96
• Calculated formula: C264 H216 Cu12 O84
• SMILES: C12c3cccc(c3)OCc3c(C)c4c(C)c(c3C)COc3cccc(c3)C3=[O][Cu]567([OH2])[O]=C8c9cccc(c9)OCc9c(C)c%10c(C)c(c9C)COc9cccc(c9)C9=[O][Cu]%11%12%13([OH2])[O]=C%14c%15cccc(c%15)OCc%15c(C)c%16c(C)c(c%15C)COc%15cccc(c%15)C%15=[O][Cu]%17%18%19([OH2])[O]=C%20c%21cccc(c%21)OCc%21c(C)c%22c(C)c(c%21C)COc%21cccc(c%21)C%21=[O][Cu]%23%24%25([OH2])[O]=C%26c%27cccc(c%27)OCc%27c(C)c%28c(C)c(c%27C)COc%27cccc(c%27)C%27=[O][Cu]%29%30%31([OH2])[O]=C%32c%33cccc(c%33)OCc%33c(C)c(c(C)c(c%33C)COc%33cccc(c%33)C%33=[O][Cu]%34%35([OH2])([O]=2)[Cu](O1)([OH2])(O%33)([O]=C(O%34)c1cccc(c1)OCc1c(C)c(COc2cccc(c2)C(O%13)=[O][Cu]%12(O%14)([O]=C(O%11)c%11cc(OC4)ccc%11)([OH2])O9)c(C)c(c1C)COc1cccc(c1)C(O%25)=[O][Cu]%24(O%26)([O]=C(O%23)c1cccc(OC%16)c1)([OH2])O%21)[O]=C(O%35)c1cccc(OC%28)c1)COc1cccc(c1)C(=[O]5)O[Cu]6(O3)(O8)([OH2])[O]=C(O7)c1cccc(c1)OCc1c(C)c(COc2cccc(c2)C(O%31)=[O][Cu]%30(O%27)(O%32)([OH2])[O]=C(O%29)c2cccc(OC%22)c2)c(C)c(c1C)COc1cccc(c1)C(O%19)=[O][Cu]%18(O%15)(O%20)([OH2])[O]=C(O%17)c1cccc(OC%10)c1
• Title of publication: An ideal metal‒organic rhombic dodecahedron for highly efficient adsorption of dyes in an aqueous solution
• Authors of publication: He, Yuan-Chun; Yang, Jin; Kan, Wei-Qiu; Ma, Jian-Fang
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 848
• a: 41.11 ± 0.005 Å
• b: 41.11 ± 0.005 Å
• c: 31.944 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 46754 ± 14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.3052
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No