Information card for entry 1548391

Structure parameters

• Formula: C14 H14 Cl2 N2 O Ti
• Calculated formula: C14 H14 Cl2 N2 O Ti
• SMILES: [Ti]1234(Cl)(N=C5N(c6ccccc6)CCO5)([cH]5[cH]2[cH]4[cH]1[cH]35)Cl
• Title of publication: Ethylene/propylene copolymerization catalyzed by half-titanocenes containing monodentate anionic nitrogen ligands: effect of ligands on catalytic behaviour and structure of copolymers
• Authors of publication: Zhang, Zhi-Qian; Qu, Jun-Teng; Zhang, Shu; Miao, Qiu-Ping; Wu, Yi-Xian
• Journal of publication: Polymer Chemistry
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 48
• a: 15.3461 ± 0.0011 Å
• b: 9.6856 ± 0.0004 Å
• c: 20.5438 ± 0.0011 Å
• α: 90°
• β: 105.618 ± 0.006°
• γ: 90°
• Cell volume: 2940.8 ± 0.3 ų
• Cell temperature: 106.1 K
• Ambient diffraction temperature: 106.1 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 all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.1932
• Weighted residual factors for all reflections included in the refinement: 0.1983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No