Information card for entry 1542986

Structure parameters

• Chemical name: Cd-Nd-cluster
• Formula: C342 H428 Cd24 Cl7 N24 Nd8 O128
• Calculated formula: C342 H428 Cd24 Cl7 N24 Nd8 O128
• SMILES: [Nd]1234567[N]8=Cc9cccc%10[O]([Cd]%11%12%13([N]%14=Cc%15cccc%16[O]([Cd]([Cl][Cd]%17%18%19([N]%20=Cc%21cccc%22[O]([Nd]%23%24%25([N]%26=Cc%27cccc%28[O]([Cd]%29%30%31([N]%32=Cc%33cccc%34c%33[O]%29[Cd]%29(Cl)([O]%34C)([O]%30C(=[O]%24)C)[O]=C([O]%29[Cd]%24%29%30([N]%33=Cc%34cccc%35[O]([Nd]%36%37%38([N]%39=Cc%40cccc%41[O]([Cd]%42%43%44([N]%45=Cc%46cccc%47[O]([Cd]%48(Cl)([O]%42c%46%47)([O]%43C(=[O]%37)C)[O]([Cd]%37%42%43([N]%46=Cc%47cccc%49[O]([Nd]%50%51%52([N]%53=Cc%54cccc%55[O]([Cd]%56%57%58([N]%59=Cc%60cccc%61[O]([Cd]%62(Cl)([O]%56c%60%61)([O]%58C(=[O]%52)C)[O]([Cd]%52([N](=Cc%56cccc([O]2C)c%56[O]3%52)CCCCCC[N]2=Cc3cccc%52[O]([Cd]%56%58%60%61%63[N](CCCCCC%59)=Cc%59cccc%64[O]([Cd]%65%66(Cl)([O]%56c%59%64)[O]%60C(=[O][Nd]%56%59%60%642([O]2[Cd]%67([N](CCCCCC8)=Cc8cccc([O]%56C)c28)([O]2[Cd]8%56([O]%68[Cd]%69%70%71([N](CCCCCC%14)=Cc%14cccc([O]8C)c%68%14)[O]8[Nd]%14%68%72([N](CCCCCC%20)=Cc%20cccc([O]%69C)c8%20)([O]8[Cd]%20([N](CCCCCC%26)=Cc%26cccc([O]%14C)c8%26)([O]=C([O]8[Nd]%14%26%69%73%74([N](CCCCCC%33)=Cc%33cccc%75[O]([Cd]%76%778([N](CCCCCC%32)=Cc8cccc%32[O]([Cd]%78(Cl)([O]%76c8%32)([O]%77C(=[O]%74)C)[O]%20C(=[O]%78)C)C)[O]%14c%33%75)C)[O]8[Cd]%14([N](CCCCCC%39)=Cc%20cccc([O]%26C)c8%20)([O]=C([O]8[Nd]%20%26%32%33%39([N](=Cc%74cccc%75[O]([Cd]%76%778([N](CCCCCC%45)=Cc8cccc%45[O]([Cd]%78(Cl)([O]%76c8%45)([O]%77C(=[O]%39)C)[O]%14C(=[O]%78)C)C)[O]%20c%74%75)C)CCCCCC%46)[O]8[Cd]([N](CCCCCC%53)=Cc%14cccc([O]%26C)c8%14)([O]%63C(=[O]%61%64)C)([O]%65C(=[O]%66)C)([O]=C(O%32)C)OC(=[O]%33)C)C)([O]=C(O%69)C)OC(=[O]%73)C)C)([O]=C(O%68)C)OC(=[O]%72)C)([O]=C([O]%56%70)C)[O]%71C(=[O]%67)C)([O]=C2C)O)([O]=C(O%59)C)OC(=[O]%60)C)[O]%58c3%52)C)C)C)([O]=C([O]%51%57)C)([O]=C(O5)C)OC(=[O]6)C)C(=[O]%62)C)C)[O]%50c%54%55)C)([O]%37c%47%49)([O]=C(O%42)C)OC(=[O]%43)C)C)[O]=C([O]%38%44)C)C(=[O]%48)C)C)[O]%36c%40%41)C)([O]%24c%34%35)([O]=C(O%29)C)OC(=[O]%30)C)C)[O]=C([O]%25%31)C)C)[O]%23c%27%28)C)([O]%17c%21%22)([O]=C(O%18)C)[O]=C(O%19)C)C)[O]=C([O]4%12)C)([O]%11c%15%16)([O]%13C(=[O]7)C)O)C)[O]1c9%10)C
• Title of publication: Anisotropic lanthanide-based nano-clusters for imaging applications.
• Authors of publication: Yang, Xiaoping; Wang, Shiqing; King, Tyler L.; Kerr, Christopher J.; Blanchet, Clement; Svergun, Dmitri; Pal, Robert; Beeby, Andrew; Vadivelu, Jamuna; Brown, Katherine A.; Jones, Richard A.; Zhang, Lijie; Huang, Shaoming
• Journal of publication: Faraday discussions
• Year of publication: 2016
• Journal volume: 191
• Pages of publication: 465
• a: 54.734 ± 0.011 Å
• b: 27.619 ± 0.006 Å
• c: 35.243 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 53277 ± 19 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 1 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1213
• Residual factor for significantly intense reflections: 0.1018
• Weighted residual factors for significantly intense reflections: 0.2608
• Weighted residual factors for all reflections included in the refinement: 0.2844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No