Information card for entry 1517224

Structure parameters

• Formula: C550 H639 Br40 Cd44 Cl31 N40 Nd12 O190
• Calculated formula: C550 H639 Br40 Cd44 Cl31 N40 Nd12 O190
• SMILES: [Nd]1234567[O]8[Cd]9%10([O]=C(O4)C)([O]=C(O5)C)[O]4[Cd]5%11(Cl)([O]=C4C)[O]4[Cd]%12%13%14%15%16[O]%17[Nd]%18%19%20%21([O]%16=C([O]9%15)C)([O]=C([O]5%12)C)[O]5[Cd]9%12%15([O]=C(O%21)C)[Cl][Cd]%16%21%22[Cl][Cd]%23(Cl)(Cl)([O]9=C([O]%18%12)C)[O](C)c9cc(Br)cc(c9[O]%16%23)C=[N]%22CCCCCC[N]9[Nd]%12%16%18%22%23%24[O]%25[Cd]%26%27%28%29([O](C)c%30cc(Br)cc(c%25%30)C=9)[N]9=Cc%25cc(Br)cc%30[O](C)[Cd]%31(Cl)([O]%26c%25%30)([O]%27C(=[O]%12)C)[O]=C(C)[O]%31[Cd]%12%25%26([O]%28=C([O]%16%29)C)[O]%16[Nd]%27%28%29%30([O]=C(O%25)C)([O]=C(O%12)C)[O]%12[Cd]%25%31%32%33%34[O](C)c%35cc(Br)cc(c%12%35)C=[N]%30CCCCCC[N]%12[Cd]%30%35%36([O]=C(C)O[Nd]%37%38%39%40([O]%35c%35c(C=%12)cc(Br)cc%35[O]%37C)([O]=C(O%36)C)[O]%12[Cd]%35%36([O](C)c%37cc(Br)cc(c%12%37)C=[N]%40CCCCCC[N]%26=Cc%12cc(Br)cc([O]%29C)c%12%16)([O]%38C(=[O]%21)C)[O]%12[Cd](Cl)(Cl)([O](C)c%16cc(Br)cc(c%16%12)C=[N]%35CCCCCC9)[O]%36C(=[O]%39)C)[O]9[Cd]%12%16%21%26([O]3=C9C)[O]2c2c(cc(Br)cc2[O]%12C)C=[N]7CCCCCC[N]2[Cd]379([O]%33=C([O]%28%32)C)([O]%12[Cd]%28(Cl)([O](C)c%29cc(Br)cc(c%29[O]%28%25)C=[N]%34CCCCCC[N]%26=Cc%25cc(Br)cc%26[O](C)[Cd]%28(Cl)([O]%16c%25%26)([O]%30=C(O%28)C)[O]%21C(=[O]6)C)([O]=C%12C)[O]%31C(=[O]%27)C)[O]6[Nd]%12%16%21([O](C)c%25cc(Br)cc(c6%25)C=2)([O]7C(=[O]3)C)([O]=C(O9)C)[O]2[Cd]367([O](C)c9cc(Br)cc(c29)C=[N]%21CCCCCC[N]%10=Cc2cc(Br)cc([O]1C)c28)[O](C(=[O]%12)C)[Cd]128([O](C)c9cc(Br)cc(c9[O]68)C=[N]7CCCCCC[N]%13=Cc6cc(Br)cc46[O]%11C)[Cl][Cd]467(Cl)[Cl][Cd]89%10[Cl][Cd]%11%12%13%21[O]%25[Nd]%26%27%28%29([O]%12=C([O]7%11)C)([O]=C(O%13)C)[O]7[Cd]%11%12%13%30%31[O]%32[Cd]%33%34(Cl)([O]%12C(=[O]%27)C)[O](C)c%12cc(Br)cc(c%32%12)C=[N]%31CCCCCC[N]%12[Cd]%27%31%32%35[O]%36[Nd]%37%38%39%40%41([O]=C(C)[O]%35[Cd]%35(Cl)(Cl)[O]%31c%31c(C=%12)cc(Br)cc%31[O]%35C)[O]%12[Cd]%31%35([O]=C(O%40)C)([O]=C(O%39)C)[O]%39[Cd]%40%42%43%44%45[O]%46[Nd]%47%48%49%50%51([O]%43=C%39C)[O]%39[Cd]%43%52([O]=C(O%48)C)([O]=C(O%49)C)[O]%48[Cd]%49%53(Cl)([O]=C%48C)[O]%48[Cd]%54%55%56%57([O]%58[Nd]%59%60%61([O]%56=C([O]%43%55)C)([O]=C([O]%53%57)C)([O]%43[Cd]%53%55([O]=C(O%60)C)([Cl][Cd]%56%57([O]=C([O]%32%38)C)[Cl][Cd]%32(Cl)(Cl)([O]%56c%38c(C=[N]%57CCCCCC[N]%29=Cc%29cc(Br)cc([O]%11C)c7%29)cc(Br)cc%38[O]%32C)[O]%55=C([O]%61%53)C)[N](CCCCCC[N]%21=Cc7cc(Br)cc([O]%26C)c7%25)=Cc7cc(Br)cc([O]%59C)c7%43)[N](CCCCCC[N]%10=Cc7cc(Br)cc([O]4C)c7[O]68)=Cc4cc(Br)cc([O]%54C)c4%58)[N](=Cc4cc(Br)cc([O]%49C)c4%48)CCCCCC[N]4[Cd]678%10[O]%11[Cd]([Cl]1)([Cl]2)([O](C)c1cc(Br)cc(c1%11)C=4)([Cl][Cd]124(Cl)[Cl][Cd]%11([O]=C([O]3%16)C)([Cl][Cd]3%16([O]1=C([O]3%23)C)([O]=C(O%24)C)[O]%22c1c([O]%18C)cc(Br)cc1C=[N]%16CCCCCC[N]%15=Cc1cc(Br)cc([O]%20C)c15)[O]4c1c([O]2C)cc(Br)cc1C=[N]%11CCCCCC[N]%19=Cc1cc(Br)cc([O]%14C)c1%17)[O]8C(C)=[O][Nd]1234([O]7c5c([O]6C)cc(Br)cc5C=[N]2CCCCCC[N]%52=Cc2cc(Br)cc([O]%47C)c2%39)([O]%10C(=[O]9)C)[O](C)c2cc(Br)cc5c2[O]1[Cd]16([O]=C([O]31)C)([O]=C(O4)C)([N](=C5)CCCCCC[N]%51=Cc1cc(Br)cc([O]%40C)c1%46)[O]1[Cd]23(Cl)([O]=C1C)[O](C)c1cc(Br)cc4c1[O]2[Cd]1257([N](=C4)CCCCCC[N]%45=Cc4cc(Br)cc8[O](C)[Cd]9(Cl)([O]%42c48)([O]%31C(=[O]9)C)[O]%44C(=[O]%50)C)[O](C)c4cc(Br)cc8c4[O]1[Nd]149([O](C)c%10cc(Br)cc%11c%10[O]1[Cd]([O]%34C(=[O]%33)C)([O]%13=C([O]%28%30)C)([O]=C(O4)C)(OC(=[O]9)C)[N](=C%11)CCCCCC[N]%41=Cc1cc(Br)cc([O]%27C)c1%36)([O]=C([O]23)C)([O]5=C([O]67)C)[N](=C8)CCCCCC[N]%35=Cc1cc(Br)cc([O]%37C)c1%12
• Title of publication: Anion dependent self-assembly of 56-metal Cd-Ln nanoclusters with enhanced near-infrared luminescence properties.
• Authors of publication: Yang, Xiaoping; Schipper, Desmond; Zhang, Lijie; Yang, Keqin; Huang, Shaoming; Jiang, Jijun; Su, Chengyong; Jones, Richard A.
• Journal of publication: Nanoscale
• Year of publication: 2014
• Journal volume: 6
• Journal issue: 18
• Pages of publication: 10569 - 10573
• a: 25.51 ± 0.005 Å
• b: 42.22 ± 0.008 Å
• c: 44.45 ± 0.009 Å
• α: 66.84 ± 0.03°
• β: 87.11 ± 0.03°
• γ: 77.59 ± 0.03°
• Cell volume: 42956 ± 18 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2329
• Residual factor for significantly intense reflections: 0.0971
• Weighted residual factors for significantly intense reflections: 0.2265
• Weighted residual factors for all reflections included in the refinement: 0.2468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No