Information card for entry 7050477

Structure parameters

• Formula: C84 H68 Er N12
• Calculated formula: C84 Er N12
• SMILES: c12[n]3[Er]45678(n9c(=N1)c1cc%10c(cc1c9=Nc1[n]4c(=Nc4n5c(c5cc9ccccc9cc45)N=c3c3c2cc2c(c3)cccc2)c2c1cc1ccccc1c2)cccc%10)[n]1c2C=c3n6c(=Cc4[n]8c(=Cc5n7c(C=c1c(c2CC)CC)c(c5CC)CC)c(c4CC)CC)c(c3CC)CC
• Title of publication: Structural studies of the whole series of lanthanide double-decker compounds with mixed 2,3-naphthalocyaninato and octaethylporphyrinato ligands
• Authors of publication: Bian, Yongzhong; Wang, Daqi; Wang, Rongming; Weng, Linhong; Dou, Jianmin; Zhao, Dongyuan; Ng, Dennis K. P.; Jiang, Jianzhuang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 5
• Pages of publication: 844
• a: 28.617 ± 0.005 Å
• b: 26.626 ± 0.005 Å
• c: 10.918 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8319 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.131
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 0.861
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No