Information card for entry 7121085

Structure parameters

• Formula: C126 H115 Cl17 Cu6 N42 O51 Tb6
• Calculated formula: C126 H102 Cl17 Cu6 N42 O51 Tb6
• SMILES: C1c2cccc3C=[N]4[N]5=C6c7[n]8c(ccc7)C7=[N]([Cu]58(Cl)Cl)[N]5=Cc8[n]9c(ccc8)C[OH][Tb]8%10%1159([n]5c(C[OH]%10)cccc5C=[N]8[N]5=C(c8[n]9c(ccc8)C8=[N]([N]%10=Cc%12[n]%13c(ccc%12)C[OH][Tb]%12%14%15%10%13([n]%10c(C[OH]%14)cccc%10C=[N]%12[N]%10=C(c%12[n]%13c(ccc%12)C%12=[N]([N]%14=Cc%16[n]%17c(ccc%16)C[OH][Tb]%16%18%19%14%17([n]%14c(C[OH]%18)cccc%14C=[N]%16[N]%14=C(c%16[n]%17c(ccc%16)C%16=[N]([N]%18=Cc%20[n]%21c(ccc%20)C[OH][Tb]%20%22%23%18%21([n]%18c(C[OH]%22)cccc%18C=[N]%20[N]%18=C(c%20[n]%21c(ccc%20)C%20=[N]([N]%22=Cc%24[n]%25c(ccc%24)C[OH][Tb]%24%26%27%22%25([n]%22c(C[OH]%26)cccc%22C=[N]%24[N]%22=C(c%24[n]%25c(C%26O[Tb]%28%294([n]23)([N](=Cc2[n]%28c(ccc2)C[OH]%29)[N]=%26[Cu]%22%25(Cl)Cl)([OH]1)(O6)[OH2])ccc%24)O%27)(O%20)[OH2])[Cu]%18%21(Cl)Cl)O%23)(O%16)[OH2])[Cu]%14%17(Cl)Cl)O%19)(O%12)[OH2])[Cu]%10%13(Cl)Cl)O%15)(O8)[OH2])[Cu]59(Cl)Cl)O%11)(O7)[OH2].[O-]Cl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-].O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Realization of toroidal magnetic moments in heterometallic 3d-4f metallocycles.
• Authors of publication: Wu, Jianfeng; Li, Xiao-Lei; Guo, Mei; Zhao, Lang; Zhang, Yi-Quan; Tang, Jinkui
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 1065 - 1068
• a: 28.181 ± 0.0011 Å
• b: 28.181 ± 0.0011 Å
• c: 20.0915 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13818.3 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 7
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.2162
• Weighted residual factors for all reflections included in the refinement: 0.2606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No