Information card for entry 7033308

Structure parameters

• Formula: C360 H464 Cd24 Eu8 N24 O144
• Calculated formula: C360 H464 Cd24 Eu8 N24 O144
• SMILES: C[O]1c2cccc3c2[O]2[Cd]4561[N]1=Cc7cccc8[O]([Cd]9%10%11(OC(=[O]9)C)([O]=C(C)[O]%11[Cd]9%11%12%13[O]=C([O]5[Eu]5%14%15%162([N](=C3)CCCCCC[N]2=Cc3cccc%17[O](C)[Eu]%18%19%20%21%22%23[N]%24CCCCCC[N]%25=Cc%26cccc([O]5C)c%26[O]%14[Cd]5%25([O]=C(O%15)C)(OC(=[O]%16)C)[O]%14[Cd]%15%16%25([O](C)c%26cccc%27c%26[O]%15[Cd]%15%26%28%29%30[N](=C%27)CCCCCC[N]%27=Cc%31cccc%32c%31[O]%31[Cd]%33%34%27([O]%19c%19c(C=%24)cccc%19[O]%33C)[O](C(=[O]%22)C)[Cd]%19%22%31([O]%32C)(OC(=[O]%19)C)[O]=C([O]%22[Cd]%19%22%24([N]%27CCCCCC[N]%31=Cc%32cccc(c%32[O]%26[Eu]%26%32%33%31([O](C)c%31cccc%35c%31[O]%26[Cd]%26%31([N](=C%35)CCCCCC[N]%35[Eu]%36%37%38([O]%19c%19c(C=%27)cccc%19[O]%36C)([O]%19[Cd]%27%36%39([N]%40CCCCCC[N]%41[Cd]%42%43%44%45[O]%46c%47c([O](C)[Cd]%48%49%46([O]%26C(=[O]%49)C)(OC(=[O]%48)C)[O]%44C(=[O][Eu]%26%44%46%48%49([N](=Cc%50cccc(c%50[O]%43%26)[O]%42C)CCCCCC[N]%26=Cc%42cccc%43[O](C)[Eu]%50%51%52%53%54([N]%55CCCCCC[N]%56=Cc%57cccc([O]%44C)c%57[O]%46[Cd]%44%56([O]=C(O%48)C)(OC(=[O]%49)C)[O]%46[Cd]%48%49%56([O](C)c%57cccc%58c%57[O]%48[Cd]%48%57%59%60%61[N](=C%58)CCCCCCN%58=Cc%62cccc%63c%62[O]%62[Cd]%64%65%58([O]%50c%50c(C=%55)cccc%50[O]%64C)[O](C(=[O]%53)C)[Cd]%50%53%62([O]%63C)(OC(=[O]%50)C)[O]=C([O]%53[Cd]%50%53%55([N]%58CCCCCC[N]%62=Cc%63cccc(c%63[O]%57[Eu]%57%62([O](C)c%62cccc(c%62[O]%11%57)C=[N]9CCCCCC[N]9[Eu]%11%57%62([O]%63C(=[O][Cd]2([O]%18c3%17)([O]2C(=[O][Cd]3%17%182([O]2[Cd]%64%63([N](CCCCCC1)=Cc1cccc([O]3C)c21)([O]%57c1c(C=9)cccc1[O]%64C)[O]%17C(=[O]%62)C)[O]=C(O%18)C)C)([O]=C(O%20)C)OC(=[O]%21)C)C)([O]%50c1c(C=%58)cccc1[O]%11C)([O]=C(O%53)C)OC(=[O]%55)C)([O]%60C(=[O]%44%59)C)([O]=C([O]%56%61)C)([O]=C(O%12)C)OC(=[O]%13)C)[O]%48C)[O]=C([O]%54%65)C)C)([O]=C%46C)[O]=C(O%49)C)[O](c%42%43)[Cd]%26([O]=C([O]%38%39)C)([O]1C(=[O][Cd]231([O]%27c1c(C=%40)cccc1[O]2C)([O]%36C(=[O]%37)C)[O]=C(O3)C)C)([O]=C(O%51)C)OC(=[O]%52)C)[O]%45C(=[O]%31)C)C)cccc%47C=%41)[O](c1cccc(C=%35)c%191)C)([O]=C(O%22)C)OC(=[O]%24)C)([O]=C(O%32)C)OC(=[O]%33)C)([O]%29C(=[O]5%28)C)[O]=C([O]%25%30)C)[O]%15C)[O]=C([O]%23%34)C)C)([O]=C%14C)OC(=[O]%16)C)[O]=C([O]4%10)C)C)[O]6c78)C
• Title of publication: A self-assembling lanthanide molecular nanoparticle for optical imaging.
• Authors of publication: Brown, Katherine A.; Yang, Xiaoping; Schipper, Desmond; Hall, Justin W.; DePue, Lauren J.; Gnanam, Annie J.; Arambula, Jonathan F.; Jones, Jessica N.; Swaminathan, Jagannath; Dieye, Yakhya; Vadivelu, Jamuna; Chandler, Don J.; Marcotte, Edward M.; Sessler, Jonathan L.; Ehrlich, Lauren I. R.; Jones, Richard A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 6
• Pages of publication: 2667 - 2675
• a: 55.192 ± 0.011 Å
• b: 62.235 ± 0.012 Å
• c: 80.147 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 275295 ± 9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 1 K
• Number of distinct elements: 6
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.15
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.2309
• Weighted residual factors for all reflections included in the refinement: 0.2713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No