Information card for entry 1542987

Structure parameters

• Chemical name: Cd-Tb-cluster
• Formula: C342 H428 Cd24 Cl7 N24 O128 Tb8
• Calculated formula: C342 H428 Cd24 Cl7 N24 O128 Tb8
• SMILES: [Tb]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]([Tb]%23%24%25([N]%26=Cc%27cccc%28[O]([Cd]%29%30%31([N]%32=Cc%33cccc%34[O]([Cd]%35(Cl)([O]%29c%33%34)([O]%30C(=[O]%24)C)[O]=C([O]%35[Cd]%24%29%30([N]%33=Cc%34cccc%35[O]([Tb]%36%37%38([N]%39=Cc%40cccc%41[O]([Cd]%42%43%44%45([N]%46=Cc%47cccc%48[O]([Cd]%49(Cl)([O]%42c%47%48)([O]%43C(=[O]%37)C)[O]([Cd]%37%42%43([N]%47=Cc%48cccc%50[O]([Tb]%51%52%53([N]%54=Cc%55cccc%56[O]([Cd]%57%58%59([N]%60=Cc%61cccc%62[O]([Cd]%63(Cl)([O]%57c%61%62)([O]%59C(=[O]%53)C)[O]([Cd]%53([N](=Cc%57cccc([O]2C)c%57[O]3%53)CCCCCC[N]2=Cc3cccc%53[O]([Cd]%57%59%61%62%64[N](CCCCCC%60)=Cc%60cccc%65[O]([Cd]%66%67(Cl)([O]%57c%60%65)[O]%61C(=[O][Tb]%57%60%61%652([O]2[Cd]%68([N](CCCCCC8)=Cc8cccc([O]%57C)c28)([O]2[Cd]8%57([O]%69[Cd]%70%71%72%73([N](=Cc%74cccc([O]8C)c%69%74)CCCCCC%14)[O]8[Tb]%14%69%74([N](CCCCCC%20)=Cc%20cccc([O]%70C)c8%20)([O]8[Cd]%20([N](CCCCCC%26)=Cc%26cccc([O]%14C)c8%26)([O]=C([O]8[Tb]%14%26%70%75%76([N](CCCCCC%33)=Cc%33cccc%77[O]([Cd]%78%798([N](CCCCCC%32)=Cc8cccc%32[O]([Cd]%80(Cl)([O]%78c8%32)([O]%79C(=[O]%76)C)[O]%20C(=[O]%80)C)C)[O]%14c%33%77)C)[O]8[Cd]%14([N](CCCCCC%39)=Cc%20cccc([O]%26C)c8%20)([O]=C([O]8[Tb]%20%26%32%33%39([N](=Cc%76cccc%77[O]([Cd]%78%798([N](CCCCCC%46)=Cc8cccc%46[O]([Cd]%80(Cl)([O]%78c8%46)([O]%79C(=[O]%39)C)[O]%14C(=[O]%80)C)C)[O]%20c%76%77)C)CCCCCC%47)[O]8[Cd]([N](CCCCCC%54)=Cc%14cccc([O]%26C)c8%14)([O]%64C(=[O]%62%65)C)([O]%66C(=[O]%67)C)([O]=C(O%32)C)OC(=[O]%33)C)C)([O]=C(O%70)C)OC(=[O]%75)C)C)([O]=C(O%69)C)OC(=[O]%74)C)([O]=C([O]%57%71)C)[O]%72=C([O]%68%73)C)([O]=C2C)O)([O]=C(O%60)C)OC(=[O]%61)C)[O]%59c3%53)C)C)C)([O]=C([O]%52%58)C)(OC(=[O]5)C)[O]=C(O6)C)C(=[O]%63)C)C)[O]%51c%55%56)C)([O]%37c%48%50)([O]=C(O%42)C)OC(=[O]%43)C)C)[O]%45=C([O]%38%44)C)C(=[O]%49)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)C)[O]%23c%27%28)C)([O]%17c%21%22)([O]=C(O%18)C)OC(=[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: 54.106 ± 0.011 Å
• b: 27.127 ± 0.005 Å
• c: 34.876 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 51189 ± 17 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: 0.2224
• Residual factor for significantly intense reflections: 0.1038
• Weighted residual factors for significantly intense reflections: 0.2098
• Weighted residual factors for all reflections included in the refinement: 0.2575
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No