Information card for entry 4503948

Structure parameters

• Formula: C102 H219 N18 Na O131 Pr12
• Calculated formula: C102 H188 N18 Na O131 Pr12
• SMILES: C1[N]23CC(=O)O[Pr]45673([OH2])([O]3c8c(cc(cc18)C)C[N]18CC9=[O][Pr]%10%11%12%13%14([OH2])([OH2])[N]%15(Cc%16c%17c(cc(c%16)C)C[N]%16%18[Pr]%19%20%21([OH2])([O]%10%17)(OC(=O)C%16)(OC(=O)C%18)[OH]%10[Pr]%16%17%18%22%23%24([OH2])[N](Cc%25c%26c(cc(c%25)C)C[N]%25%27[Pr]%28%29([O]=C%30O[Pr]%31%32%33%34%35([N](Cc%36c%37c(cc(c%36)C)C[N]%36%38CC(O[Pr]%39%40%41%38([O]%31%37)(OC(=O)C%36)([O]5=N(=[O]%33)[O]6[Pr]38([OH2])([OH2])(O9)(OC(=O)C1)([O]=N1=[O]4[Pr]34568([N](Cc9c%31c(cc(c9)C)C[N]9%33CC(=[O][Pr]%36%37%38%42%43([OH2])([OH2])[N](Cc%44c%45c(cc(c%44)C)C[N]%44%46[Pr]%47%10([OH2])([O]%36%45)(OC(=O)C%44)(OC(=O)C%46)([O]%42N(=[O]%21%47)=[O]%14)[O]%24=N([O]%22%29)=[O]%43)(CC(=[O]%35)O%37)CC(=O)O%38)O[Pr]%33([O]3%31)(OC(=O)C9)([O]=N(=[O]%396)[O]%34%40)([O]18)([OH2])([OH2])[O]=C(O%11)C%15)(CC(O4)=O)CC(=O)O5)([OH]7%41)[OH2])[O]=C(O%28)C%25)[OH2])=O)(C%30)CC(=O)O%32)([OH2])[OH2])([OH2])([OH2])([O]%16%26)(OC(=O)C%27)[O]=N(=[O]%20%23)[O]%13%19)(CC(O%17)=O)CC(=O)O%18)CC(=O)O%12)OC(=O)C2.[Na+].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: 25.329 ± 0.004 Å
• b: 25.329 ± 0.004 Å
• c: 45.031 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 25019 ± 7 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: 0.2128
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.2192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No