Information card for entry 1548393

Structure parameters

• Formula: C35.5 H47 Cl2 N3 Ti
• Calculated formula: C35.5 H47 Cl2 N3 Ti
• SMILES: [Ti]1234(Cl)(Cl)(N=C5N(c6c(C(C)C)cccc6C(C)C)CCN5c5c(C(C)C)cccc5C(C)C)[cH]5[cH]1[cH]4[cH]3[cH]25.c1c(cccc1)C
• 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: 18.8611 ± 0.001 Å
• b: 19.4952 ± 0.0012 Å
• c: 19.5123 ± 0.0011 Å
• α: 90°
• β: 105.765 ± 0.005°
• γ: 90°
• Cell volume: 6904.8 ± 0.7 ų
• Cell temperature: 106.1 K
• Ambient diffraction temperature: 106.1 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: 0.0486
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No