Information card for entry 4068856

Structure parameters

• Formula: C28 H22 N2 O2 S2 Ti
• Calculated formula: C28 H22 N2 O2 S2 Ti
• SMILES: [Ti]1234(Sc5c([N]1=Cc1c(O3)c(ccc1)C)cccc5)Sc1c([N]2=Cc2c(O4)c(ccc2)C)cccc1
• Title of publication: Syntheses, Reactions, and Ethylene Polymerization of Titanium Complexes with [N, O, S] Ligands
• Authors of publication: Jia, Ai-Quan; Jin, Guo-Xin
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 6
• Pages of publication: 1872
• a: 11.565 ± 0.006 Å
• b: 15.436 ± 0.008 Å
• c: 14.501 ± 0.008 Å
• α: 90°
• β: 106.115 ± 0.008°
• γ: 90°
• Cell volume: 2487 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1641
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No