Information card for entry 7033298

Structure parameters

• Formula: C33 H25 I2 N5 S Zn
• Calculated formula: C33 H25 I2 N5 S Zn
• SMILES: c1cccc2c3cc(cc4c5cccc[n]5[Zn](I)(I)([n]12)[n]34)c1ccc(N(c2ccccc2)c2ccccc2)s1.CC#N
• 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: 13.682 ± 0.006 Å
• b: 15.253 ± 0.007 Å
• c: 18.373 ± 0.009 Å
• α: 103.092 ± 0.006°
• β: 99.474 ± 0.006°
• γ: 113.806 ± 0.006°
• Cell volume: 3273 ± 3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0922
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No