Information card for entry 4342024

Structure parameters

• Formula: C54.5 H57 Cl4 I2 N6 O7 Zn3
• Calculated formula: C54.5 H57 Cl4 I2 N6 O7 Zn3
• SMILES: [Zn]1234[N]5=Cc6c7c(C[N]8([Zn]9%10([Zn]%11%12%13([N](=Cc%14c(c(CN(Cc%15c(c(cc(c%15)Cl)C=[N]1CCC5)[OH]2)CCc1ccccc1)cc(c%14)Cl)[OH]%12)CCC[N]%11=Cc1c(c(cc(c1)Cl)C8)[O]9%13)[O]4%10)(I)[O]37)CCc1ccccc1)cc(c6)Cl.CO.[I-].O.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: 15.0843 ± 0.0011 Å
• b: 14.1049 ± 0.0011 Å
• c: 58.538 ± 0.004 Å
• α: 90°
• β: 93.285 ± 0.001°
• γ: 90°
• Cell volume: 12434.2 ± 1.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• 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: 0.1709
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for significantly intense reflections: 0.2045
• Weighted residual factors for all reflections included in the refinement: 0.2296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No