Information card for entry 7016020

Structure parameters

• Formula: C31 H35 Cl N2 S
• Calculated formula: C31 H35 Cl N2 S
• SMILES: [Cl-].N(c1c(Sc2ccccc2)cccc1)c1c(cccc1)C[NH2+]c1c(cccc1C(C)C)C(C)C
• 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: 11.802 ± 0.005 Å
• b: 10.335 ± 0.005 Å
• c: 23.884 ± 0.011 Å
• α: 90°
• β: 103.704 ± 0.007°
• γ: 90°
• Cell volume: 2830 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1496
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No