Information card for entry 7033296

Structure parameters

• Chemical name: 4'-(4-(diphenylamino)thienyl)-2,2':6',2''-terpyridine
• Formula: C31 H22 N4 S
• Calculated formula: C31 H22 N4 S
• SMILES: c1ccccc1N(c1ccccc1)c1ccc(c2cc(c3ccccn3)nc(c2)c2ccccn2)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: 13.288 ± 0.005 Å
• b: 40.706 ± 0.005 Å
• c: 9.1 ± 0.005 Å
• α: 90 ± 0.005°
• β: 95.255 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 4902 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1352
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1912
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No