Information card for entry 1517226

Structure parameters

• Formula: C360 H426 Br24 Cd24 N24 O144 Yb8
• Calculated formula: C360 H426 Br24 Cd24 N24 O144 Yb8
• SMILES: [Yb]1234567[N]8=Cc9cc(Br)cc%10[O](C)[Cd]%11%12%13([O]1c9%10)[N]1=Cc9cc(Br)cc%10[O](C)[Cd]%14([O]%11c9%10)([O]%12C(=[O]6)C)(OC(=O)C)[O]=C(C)[O]%14[Cd]69%10([O]=C([O]7%13)C)[N]7=Cc%11cc(Br)cc%12c%11[O]6[Yb]6%11%13([O]%12C)(OC(=[O]9)C)([O]=C(O%10)C)[N]9=Cc%10cc(Br)cc%12[O](C)[Cd]%14%15%16%17([O]6c%10%12)[N]6=Cc%10cc(Br)cc%12[O](C)[Cd]%18%19([O]%14c%10%12)([O]%15C(=[O]%11)C)([O]=C(O%18)C)[O]=C(C)[O]%19[Cd]%10%11%12([O]%16C(=[O]%13%17)C)[N]%13=Cc%14cc(Br)cc%15[O](C)[Yb]%16%17%18([O]%10c%14%15)([O]=C(O%11)C)(OC(=[O]%12)C)[N]%10=Cc%11cc(Br)cc%12[O](C)[Cd]%14%15%19([O]%16c%11%12)[N]%11=Cc%12cc(Br)cc%16[O](C)[Cd]%20%21([O]%14c%12%16)([O]%15C(=[O]%17)C)([O]=C(O%20)C)[O](C(=[O]%21)C)[Cd]%12%14%15([O]=C([O]%18%19)C)[N]%16=Cc%17cc(Br)cc%18[O](C)[Yb]%19%20%21([O]%12c%17%18)([O]=C(O%14)C)(OC(=[O]%15)C)[N]%12=Cc%14cc(Br)cc%15[O](C)[Cd]%17%18%22([O]%21c%14%15)[N]%14=Cc%15cc(Br)cc%21[O](C)[Cd]%23%24([O]%17c%15%21)([O]%22C(=[O]%19)C)([O]=C(O%23)C)[O](C(=[O]%24)C)[Cd]%15([O]=C(O4)C)(OC(=[O]5)C)([O]=C([O]%20%18)C)[N](=Cc4cc(Br)cc([O]2C)c4[O]3%15)CCCCCC[N]2[Yb]345%15%17%18[O]%19[Cd]%20([N](CCCCCC8)=Cc8cc(Br)cc([O]3C)c%198)([O]=C(O4)C)(OC(=[O]5)C)[O]3[Cd]458%19%21[N](CCCCCC1)=Cc1cc(Br)cc%22[O](C)[Cd]%23%24([O]4c1%22)(OC(=[O]%23)C)([O]=C([O]%20%24)C)[O]%19C(C)=[O][Yb]14%19%20([N](CCCCCC7)=Cc7c([O]15)c([O]8C)cc(Br)c7)([O]%21=C3C)[O]1[Cd]3([N](CCCCCC9)=Cc5cc(Br)cc([O]4C)c15)([O]=C(O%19)C)(OC(=[O]%20)C)[O]=C(C)[O]1[Yb]45789([N](CCCCCC%13)=Cc%13cc(Br)cc%19[O](C)[Cd]1%20%21([O]4c%13%19)[N](CCCCCC6)=Cc1cc(Br)cc4[O](C)[Cd]6%13([O]%20c14)([O]%21C(=[O]9)C)(OC(=[O]6)C)[O]=C(C)[O]3%13)[O]1[Cd]3([N](CCCCCC%10)=Cc4cc(Br)cc([O]5C)c14)([O]=C(O7)C)(OC(=[O]8)C)[O]=C(C)[O]4[Yb]15678([N](CCCCCC%16)=Cc9cc(Br)cc%10[O](C)[Cd]4%13%16([O]5c9%10)[N](CCCCCC%11)=Cc4cc(Br)cc5[O](C)[Cd]9%10([O]%16c45)([O]%13C(=[O]8)C)(OC(=[O]9)C)[O]=C([O]3%10)C)[O]3[Cd]4([N](CCCCCC%12)=Cc5cc(Br)cc([O]6C)c35)([O]=C(O7)C)(OC(=[O]1)C)[O]1[Cd]356([O]=C(O5)C)([O]=C1C)[O]1[Cd]5([N](CCCCCC%14)=Cc7cc(Br)cc([O]3C)c17)([O]%15c1c(C=2)cc(Br)cc1[O]5C)([O]6C(=[O]%17)C)[O]%18C(=[O]4)C
• 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: 30.073 ± 0.006 Å
• b: 41.754 ± 0.008 Å
• c: 48.731 ± 0.01 Å
• α: 90°
• β: 96.21 ± 0.03°
• γ: 90°
• Cell volume: 60831 ± 2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1869
• Residual factor for significantly intense reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.2092
• Weighted residual factors for all reflections included in the refinement: 0.2294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No