Information card for entry 4342023

Structure parameters

• Formula: C56 H58 Br2 Cl4 N6 O6 Zn3
• Calculated formula: C56 H58 Br2 Cl4 N6 O6 Zn3
• SMILES: [Zn]123(Br)[N]4(Cc5c6c(C=[N]7[Zn]89([N](=Cc%10c(c(CN(Cc%11c%12c(C=[N]%13[Zn]%14([N](=Cc%15c(c(cc(c%15)Cl)C4)[O]1%14)CCC%13)([OH]%12)[O]39)cc(c%11)Cl)CCc1ccccc1)cc(c%10)Cl)[OH]8)CCC7)[O]26)cc(c5)Cl)CCc1ccccc1.[Br-].C(C)O
• 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: 13.8678 ± 0.0011 Å
• b: 14.6941 ± 0.0012 Å
• c: 15.942 ± 0.0013 Å
• α: 77.562 ± 0.001°
• β: 68.266 ± 0.001°
• γ: 87.571 ± 0.001°
• Cell volume: 2944.3 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No