Information card for entry 1517077

Structure parameters

• Formula: C270.75 H371 Cd18 Cl8 N18 O105.92 Tb6
• Calculated formula: C270.75 H371 Cd18 Cl8 N18 O105.917 Tb6
• SMILES: [Tb]1234567[O]=C(C)[O]8[Cd]9%10%11%12[N]%13=Cc%14cccc%15[O](C)[Cd]8%16(Cl)([O]%11c%14%15)[O](C(=[O]%16)C)[Cd]8%11%14%15([O]=C([O]7%12)C)[Tb]7%12%16%17%18([Cl]8)([O]=C(O%11)C)[O]8[Cd]%11%19%20%21[N]%22=Cc%23cccc%24[O](C)[Cd]%25(Cl)([O]%11c%23%24)([O]%19C(=[O]7)C)[O](C(=[O]%25)C)[Cd]7%11%19%23([O]=C8C)[O]=C(C)O[Tb]8%24%25%26%27([O]7C(=[O]%11)C)[O]=C(C)[O]7[Cd]%11%28%29%30[N]%31=Cc%32cccc%33[O](C)[Cd]7%34(Cl)([O]%11c%32%33)[O](C(=[O]%34)C)[Cd]7%11(OC(=[O]5)C)([O]6C(=[O]%11)C)([O]=C([O]%24%29)C)[N](=Cc5cccc([O]3C)c5[O]47)CCCCCC[N]3[Tb]4567%11%24[O]%29c%32c(C=3)cccc%32[O](C)[Cd]%293%32%33[N](CCCCCC%31)=Cc%29cccc%31[O](C)[Cd]%34(Cl)([O]%32c%29%31)([O]3C(=[O]5)C)[O](C(=[O]%34)C)[Cd]35%29%31([O]=C([O]6%33)C)[O]=C(C)O[Tb]6%32%33%34([O]3c3c(C=[N]5CCCCCC[N]%25=Cc5cccc([O]%30C)c5[O]%26%28)cccc3[O]6C)([O]%31C(=[O]%29)C)[O]3[Cd]56%25([O]%32c%26c(C=[N]%33CCCCCC[N]%19=Cc%19cccc([O]%27C)c%19[O]8%23)cccc%26[O]5C)[N](CCCCCC%22)=Cc5cccc8[O](C)[Cd]%19(Cl)([O]6c58)([O]%25C(=[O]%34)C)[O](C(=[O]%19)C)[Cd]568([O]=C3C)[Cl][Tb]3%19%22%23([O]6c6c(cccc6[O]3C)C=[N]8CCCCCC[N]%12=Cc3cccc([O]%20C)c3[O]%16%21)([O]=C(O5)C)[O]=C(C)[O]3[Cd]568([O]%19c%12c(C=[N]%22CCCCCC[N]%15=Cc%15cccc([O]%17C)c%15[O]%14%18)cccc%12[O]5C)[N](CCCCCC%13)=Cc5cccc%12[O](C)[Cd]3%13(Cl)([O]6c5%12)[O](C(=[O]%13)C)[Cd]3([O]=C(O7)C)(OC(=[O]%11)C)([O]=C([O]8%23)C)[N](CCCCCC[N]1=Cc1cccc([O]9C)c1[O]2%10)=Cc1cccc([O]%24C)c1[O]34.O(CC)CC.O(CC)CC.OC.OC.OC.OC.OC.OC.OC.O.O.O.O.O.OC
• Title of publication: FD175: Lanthanide Nano-drums: A New Class of Molecular Nanoparticles for Potential Biomedical Applications
• Authors of publication: Jones, Richard A.; Gnanam, Annie J.; Arambula, Jonathan; Jones, Jessica N.; Swaminathan, Jagannath; yang, xiao ping; Schipper, Desmond; Hall, Justin Walker; DePue, Lauren J.; Marcotte, Edward; Sessler, Jonathan; Ehrlich, Lauren I.; Brown, Katherine A.; Dieye, Yahkya; Vadivelu, Jamuna; Chandler, Don J.
• Journal of publication: Faraday Discussions
• Year of publication: 2014
• a: 51.114 ± 0.008 Å
• b: 51.114 ± 0.008 Å
• c: 24.362 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 55122 ± 17 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 1 K
• Number of distinct elements: 7
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.1155
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1754
• Weighted residual factors for all reflections included in the refinement: 0.2225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Suboptimal structure of: 1518679
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No