Information card for entry 7033297

Structure parameters

• Formula: C31 H22 Cl2 N4 S Zn
• Calculated formula: C31 H22 Cl2 N4 S Zn
• SMILES: c1ccccc1N(c1ccccc1)c1ccc(c2cc3c4cccc[n]4[Zn]4(Cl)(Cl)[n]3c(c2)c2cccc[n]42)s1
• Title of publication: Thiophene-based terpyridine and its zinc halide complexes: third-order nonlinear optical properties in the near-infrared region.
• Authors of publication: Tan, Jingyun; Li, Rui; Li, Dandan; Zhang, Qiong; Li, Shengli; Zhou, Hongping; Yang, Jiaxiang; Wu, Jieying; Tian, Yupeng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 3
• Pages of publication: 1473 - 1482
• a: 11.166 ± 0.005 Å
• b: 11.25 ± 0.005 Å
• c: 12.045 ± 0.005 Å
• α: 95.908 ± 0.005°
• β: 91.729 ± 0.005°
• γ: 111.298 ± 0.005°
• Cell volume: 1398.5 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No