Information card for entry 7211361

Structure parameters

• Formula: C42 H48 Cl4 N16 S4 Zn2
• Calculated formula: C42 H48 Cl4 N16 S4 Zn2
• SMILES: Cl[Zn]1(Cl)[n]2c(cn(CCCCCn3n[n](c(c3)CSc3ncccc3)[Zn]([n]3c(cn(CCCCCn4n[n]1c(c4)CSc1ncccc1)n3)CSc1ccccn1)(Cl)Cl)n2)CSc1ccccn1
• Title of publication: Tuning the Zn(ii) coordination assembly by adjusting the spacers of 2-pyridylthiomethyl functionalized 1,2,3-triazoles
• Authors of publication: Jiang, Lu; Wang, Zhe; Bai, Shi-Qiang; Hor, T. S. Andy
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 48
• Pages of publication: 10451
• a: 11.1507 ± 0.0015 Å
• b: 16.62 ± 0.002 Å
• c: 14.0288 ± 0.0019 Å
• α: 90°
• β: 107.922 ± 0.003°
• γ: 90°
• Cell volume: 2473.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No