Information card for entry 4503949

Structure parameters

• Formula: C102 H219 N18 Na Nd12 O131
• Calculated formula: C102 H188 N18 Na Nd12 O131
• SMILES: [Nd]1234567([O]8[Nd]9%10%11%12%13%14([O]=C(O[Nd]%15%16%17%18%19%20([O]%21[Nd]%22%23%24%25%26%27([O]%28[Nd]%29%30%31%32%33%34([O]%35[Nd]%36%37%38%39%40([O]=C%41O[Nd]%42%43%44%45%46([O]%47=N([O]4[Nd]4%48%49%50%47([O]5[Nd]5%47%51%52%53%54([O]%55[Nd]%56%57%58([O]=C(O[Nd]%59%60%61%62%63([O]%64=N([O]%32[Nd]%32%65%66%28%64([O]%59c%28c(cc(cc%28C[N]%66(CC(O%32)=O)CC(O%65)=O)C)C[N]%62(CC(=[O]%60)O%14)CC(O%61)=O)([O]%26=N(=[O]%63)[O]%20%27)[OH2])=[O]%39)([OH2])[OH2][Na]([OH2]%12)([OH2]%58)([OH2]%46)([OH2]%40)[OH2]%19)C[N]%57(Cc%12c%55c(cc(c%12)C)C[N]%51(CC(O5)=O)CC(O%47)=O)CC(O%56)=O)([O]=N(=[O]6%52)[O]7%13)([OH2])([O]%54N(=[O]%50%53)=[O]%45)[O]=C(O%36)C[N]%38(Cc5c%35c(cc(c5)C)C[N]%31(CC(O%29)=O)CC(O%30)=O)CC(O%37)=O)[OH2])([O]%42c5c(cc(cc5C[N]%49(CC(O4)=O)CC(O%48)=O)C)C[N]%44(C%41)CC(O%43)=O)[OH2])=[O]%11)([OH2])OC(=[O]%15)C[N]%17(Cc4c%21c(cc(c4)C)C[N]%24(CC(O%22)=O)CC(O%23)=O)CC(O%16)=O)([OH2])[O]%34=N([O]%25%33)=[O]%18)[OH2])[OH2])[OH2])C[N]%10(Cc4c8c(cc(c4)C)C[N]3(CC(O1)=O)CC(O2)=O)CC(O9)=O)[OH2])[OH2].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Syntheses, Structures, and Properties of Novel Cagelike Complexes Based on Dodecanuclear Lanthanide with a Large Cavity
• Authors of publication: Xu, Jing-Yuan; Zhao, Bin; Bian, He-Dong; Gu, Wen; Yan, Shi-Ping; Cheng, Peng; Liao, Dai-Zheng; Shen, Pan-Wen
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 1044
• a: 25.305 ± 0.008 Å
• b: 25.305 ± 0.008 Å
• c: 45.08 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 24999 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.2062
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No