Information card for entry 4342869

Structure parameters

• Formula: C62 H56 Cl4 N7 O11 Yb
• Calculated formula: C62 H56 Cl4 N7 O11 Yb
• SMILES: N(=O)(=O)[O-].OC.c12cc(cc3c2O[Yb]245678[N](=Cc9c(c(cc(c9)Cl)CN(Cc9c(O8)c(C=[N]5c5c([N]2=Cc2c(c(cc(c2)Cl)CN(C3)CCc2ccc(O)cc2)[OH]7)cccc5)cc(c9)Cl)CCc2ccc(O)cc2)[OH]6)c2c([N]4=C1)cccc2)Cl.OC
• Title of publication: Construction of Identical [2 + 2] Schiff-Base Macrocyclic Ligands by Ln(III) and Zn(II) Template Ions Including Efficient Yb(III) Near-Infrared Sensitizers.
• Authors of publication: Zhang, Kun; Zhang, Lei; Zhang, Song; Hu, Yong; Zheng, Youxuan; Huang, Wei
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 5295 - 5300
• a: 18.705 ± 0.003 Å
• b: 14.048 ± 0.002 Å
• c: 23.527 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6182.1 ± 1.7 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No