Information card for entry 7016019

Structure parameters

• Formula: C28 H28 N2 S
• Calculated formula: C28 H28 N2 S
• SMILES: S(c1c(Nc2c(cccc2)CNc2c(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: 15.068 ± 0.006 Å
• b: 7.717 ± 0.003 Å
• c: 20.796 ± 0.009 Å
• α: 90°
• β: 99.169 ± 0.006°
• γ: 90°
• Cell volume: 2387.3 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0914
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No