Information card for entry 4501447

Structure parameters

• Formula: C39 H42 Cl4 N2 O2 Ti
• Calculated formula: C39 H42 Cl4 N2 O2 Ti
• SMILES: [Ti]12(Cl)(Cl)(Oc3c(C=[N]1c1ccccc1)cccc3C1CCCCC1)Oc1c(C=[N]2c2ccccc2)cccc1C1CCCCC1.ClCCl
• Title of publication: Ethylene and Ethylene/α-Olefin (Co)Polymerization Behavior of Bis(phenoxy−imine)Ti Catalysts: Significant Substituent Effects on Activity and Comonomer Incorporation
• Authors of publication: Terao, Hiroshi; Iwashita, Akihiko; Matsukawa, Naoto; Ishii, Seiichi; Mitani, Makoto; Tanaka, Hidetsugu; Nakano, Takashi; Fujita, Terunori
• Journal of publication: ACS Catalysis
• Year of publication: 2011
• Journal volume: 1
• Journal issue: 4
• Pages of publication: 254
• a: 16.8818 ± 0.0005 Å
• b: 10.7967 ± 0.0003 Å
• c: 20.6102 ± 0.0006 Å
• α: 90°
• β: 99.5901 ± 0.0007°
• γ: 90°
• Cell volume: 3704.08 ± 0.19 ų
• Cell temperature: 100.2 K
• Ambient diffraction temperature: 100.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No