Information card for entry 4342870

Structure parameters

• Formula: C60 H48 Cl4 Er N7 O7
• Calculated formula: C60 H48 Cl4 Er N7 O7
• SMILES: [Er]1234567[N]8=Cc9c(c(CN(Cc%10c(c(cc(c%10)Cl)C=[N]3c3c(cccc3)[N]2=Cc2c(c(CN(Cc3c(c(C=[N]1c1c8cccc1)cc(c3)Cl)[OH]6)CCc1ccccc1)cc(c2)Cl)[OH]7)O4)CCc1ccccc1)cc(c9)Cl)O5.N(=O)(=O)[O-]
• 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: 18.881 ± 0.003 Å
• b: 21.899 ± 0.004 Å
• c: 13.895 ± 0.002 Å
• α: 90°
• β: 104.524 ± 0.003°
• γ: 90°
• Cell volume: 5561.6 ± 1.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No