Information card for entry 4342873

Structure parameters

• Formula: C64 H60 Cl4 N8 O12 Zn2
• Calculated formula: C64 H60 Cl4 N8 O12 Zn2
• SMILES: c12c3cc(cc1CN(Cc1c4[OH][Zn]56([N](=Cc7c(c(cc(c7)Cl)CN(Cc7c8[OH][Zn]9([N](=C3)c3c([N]9=Cc8cc(c7)Cl)cccc3)(O2)[OH]CC)CCc2ccccc2)O6)c2c([N]5=Cc4cc(c1)Cl)cccc2)[OH]CC)CCc1ccccc1)Cl.N(=O)(=O)[O-].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: 20.58 ± 0.002 Å
• b: 21.589 ± 0.002 Å
• c: 13.637 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6058.9 ± 1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No