Information card for entry 4503947

Structure parameters

• Formula: C102 H188 La12 N18 Na O115.5
• Calculated formula: C102 H102 La12 N18 Na O115.52
• SMILES: [La]1234567([O]8[La]9%10%11%12%13%14(OC(=[O])C[N]%13(Cc%13c8c(cc(c%13)C)C[N]5(CC(O1)=O)CC(=[O]2)O[La]1258%13%15([O]=N%16=[O]%17[La]%18%19%20%21%22%23([O]=C%24O[La]%25%26%27%28%29%30([O]=N%31=[O]%32[La]%33%34%35%36%37%38([O]=N(=[O]3%10)[O]%11[La]3%10%11%39%32([O]%12[La]%12%32%40%41([O]%31%11)([O]%25c%11c(cc(cc%11C[N]%41(CC(=O)O%12)CC(O%32)=O)C)C[N]%29(CC(O%26)=O)C%24)([OH2])[O]%27=N([O]%14%40)=[O]6)([O]%33c6c(cc(cc6C[N]%39(CC(=O)O3)CC(O%10)=O)C)C[N]%37(CC(O%34)=O)CC(O%35)=[O][La]36%10%11%12([O]=N%14=[O]8[La]8%24%25%26%27([O]%16[La]%16%29%31%32%17([O]%18c%17c(cc(cc%17C[N]%31(CC(=O)O%16)CC(O%29)=O)C)C[N]%22(CC(O%19)=O)CC(O%20)=[O]%38)([OH2])[O]8[La]8%16%17%18([O]%14%26)([O]3c3c(cc(cc3C[N]%18(CC(=O)O8)CC(O%16)=O)C)C[N]%12(CC(O6)=O)CC(=[O]%10)O7)([OH2])[O]%11N(=[O]%32%17)=[O]%23)([O]1c1c(cc(cc1C[N]%27(CC(=O)O%24)CC(O%25)=O)C)C[N]%15(CC(O2)=O)CC(=[O]5)O%30)[OH2])([OH2])[OH2][Na]([OH2]4)([OH2]%36)([OH2]%28)([OH2]%21)[OH2]%13)[OH2])[OH2])[OH2])[OH2])[OH2])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
• 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: 18.549 ± 0.007 Å
• b: 18.549 ± 0.007 Å
• c: 50.77 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 15128 ± 12 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: 0.2685
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.2182
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No