Information card for entry 7016017

Structure parameters

• Formula: C28 H26 N2 S
• Calculated formula: C28 H26 N2 S
• SMILES: S(c1c(Nc2ccccc2/C=N/c2c(cc(cc2C)C)C)cccc1)c1ccccc1
• Title of publication: Syntheses, reactions, and ethylene polymerization of titanium complexes with [N,N,S] ligands.
• Authors of publication: Jia, Ai-Quan; Wang, Jian-Qiang; Hu, Ping; Jin, Guo-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 30
• Pages of publication: 7730 - 7736
• a: 35.541 ± 0.008 Å
• b: 8.54 ± 0.002 Å
• c: 16.126 ± 0.004 Å
• α: 90°
• β: 108.397 ± 0.004°
• γ: 90°
• Cell volume: 4644.4 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1565
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 0.752
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No