Information card for entry 1517567

Structure parameters

• Formula: C360 H426 Br24 Cd24 N24 Nd8 O144
• Calculated formula: C360 H426 Br24 Cd24 N24 Nd8 O144
• SMILES: [Nd]1234567[N]8=Cc9cc(Br)cc%10[O](C)[Cd]%11%12%13%14([O]1c9%10)[N]1=Cc9cc(Br)cc%10[O](C)[Cd]%15%16([O]%11c9%10)([O]=C(O%15)C)([O]%14C(=[O]7)C)[O]=C(C)[O]%16[Cd]79%10([O]%13=C([O]4%12)C)[N]4=Cc%11cc(Br)cc%12[O](C)[Nd]%13%14%15([O]9c%11%12)([O]=C(O%10)C)([O]=C(O7)C)[N]7=Cc9cc(Br)cc%10[O](C)[Cd]%11%12%16%17([O]%13c9%10)[N]9=Cc%10cc(Br)cc%13[O](C)[Cd]%18%19([O]%20c%10%13)([O]%10C(=[O]%14)C)([O]=C(O%18)C)[O](C(=[O]%19)C)[Cd]%13%20%10([O]%17=C([O]%15%16)C)[N]%10=Cc%14cc(Br)cc%15[O](C)[Nd]%16%17%18([O]%13c%14%15)([O]=C(O%11)C)([O]=C(O%12)C)[N]%11=Cc%12cc(Br)cc%13[O](C)[Cd]%14%15%19([O]%16c%12%13)[N]%12=Cc%13cc(Br)cc%16[O](C)[Cd]%20%21([O]%14c%13%16)([O]%15C(=[O]%17)C)(OC(=[O]%21)C)[O]=C(C)[O]%20[Cd]%13%14%15([O]=C([O]%18%19)C)[N]%16=Cc%17cc(Br)cc%18[O](C)[Nd]%19%20%21([O]%13c%17%18)([O]=C(O%14)C)([O]=C(O%15)C)[N]%13=Cc%14cc(Br)cc%15[O](C)[Cd]%17%18%22%23([O]%19c%14%15)[N]%14=Cc%15cc(Br)cc%19[O](C)[Cd]%24([O]%17c%15%19)([O]%23C(=[O]%21)C)(OC(=O)C)[O](C(=[O]%24)C)[Cd]%15([O]%18=C([O]%20%22)C)(OC(=[O]5)C)(OC(=[O]6)C)[N](=Cc5cc(Br)cc([O]2C)c5[O]3%15)CCCCCC[N]2=Cc3cc(Br)cc5[O](C)[Cd]6%15%17%18%19[N](CCCCCC%14)=Cc%14cc(Br)cc%20[O](C)[Cd]%21%22%23([O]6c%14%20)([O]=C(O%23)C)[O](C(=[O]%21)C)[Cd]6%14%20%21[N](CCCCCC%13)=Cc%13cc(Br)cc%23[O](C)[Nd]%24%25%26([O]6c%13%23)([O]=C(O%14)C)([O]=C(O%20)C)[N](CCCCCC%16)=Cc6cc(Br)cc%13[O](C)[Cd]%14%16%20([O]%24c6%13)[O]6[Cd]%13%23([O](C)c%24cc(Br)cc(C=[N]%14CCCCCC%12)c6%24)([O]%16C(=[O]%25)C)([O]=C(O%23)C)[O]=C(C)[O]%13[Cd]6%12%13([O]=C([O]%26%20)C)[N](CCCCCC%11)=Cc%11cc(Br)cc%14[O](C)[Nd]%16%20%23([O]6c%11%14)([O]=C(O%12)C)([O]=C(O%13)C)[N](CCCCCC%10)=Cc6cc(Br)cc%10[O](C)[Cd]%11%12%13([O]%16c6%10)[N](CCCCCC9)=Cc6cc(Br)cc9[O](C)[Cd]%10%14([O]%11c69)([O]=C(O%14)C)([O]%13C(=[O]%23)C)[O](C(=[O]%10)C)[Cd]69%10([O]=C([O]%20%12)C)[N](CCCCCC7)=Cc7cc(Br)cc%11[O](C)[Nd]%12%13%14([O]6c7%11)([O]=C(O9)C)([O]=C(O%10)C)[N](CCCCCC4)=Cc4c6[O]%12[Cd]79%10([O](c6cc(Br)c4)C)[N](CCCCCC1)=Cc1cc(Br)cc4[O](C)[Cd]6%11([O]7c14)([O]%10C(=[O]%14)C)([O]=C(O%11)C)[O](C(=[O]6)C)[Cd]146([O]=C([O]9%13)C)[N](CCCCCC8)=Cc7cc(Br)cc8[O](C)[Nd]2([O]1c78)([O]%15c35)([O]=C(O4)C)([O]=C(O6)C)([O]%18=C([O]%17%21)C)[O]=C([O]%19%22)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: 31.07 ± 0.006 Å
• b: 41.338 ± 0.008 Å
• c: 48.828 ± 0.01 Å
• α: 90°
• β: 97.22 ± 0.03°
• γ: 90°
• Cell volume: 62216 ± 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: 0.211
• Residual factor for significantly intense reflections: 0.0953
• Weighted residual factors for significantly intense reflections: 0.2139
• Weighted residual factors for all reflections included in the refinement: 0.2475
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1517223
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No