Information card for entry 4342026

Structure parameters

• Formula: C54 H52 Br2 Cl4 N6 O7 Zn3
• Calculated formula: C54 H52 Br2 Cl4 N6 O7 Zn3
• SMILES: [Zn]1234[N]5=Cc6c(c(cc(c6)Cl)CN(Cc6c7c(C=[N]8[Zn]9%10([N](=Cc%11c%12c(C[N]%13([Zn](Br)([O]3c3c(C=[N]1CCC5)cc(cc3C%13)Cl)([O]9%12)[O]4%10)CCc1ccc(cc1)O)cc(c%11)Cl)CCC8)[OH]7)cc(c6)Cl)CCc1ccc(cc1)O)[OH]2.[Br-]
• Title of publication: Influence of the Pendant Arm, Halide, and Solvent on High-Efficient-Tuning [1 + 1] and [2 + 2] Schiff-Base Macrocyclic Complexes via a Zinc-Ion Template.
• Authors of publication: Zhang, Kun; Qian, Huifen; Zhang, Lei; Huang, Wei
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 675 - 681
• a: 18.138 ± 0.003 Å
• b: 25.593 ± 0.005 Å
• c: 26.533 ± 0.005 Å
• α: 90°
• β: 107.924 ± 0.003°
• γ: 90°
• Cell volume: 11719 ± 4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2183
• Residual factor for significantly intense reflections: 0.1247
• Weighted residual factors for significantly intense reflections: 0.2869
• Weighted residual factors for all reflections included in the refinement: 0.3248
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No