Information card for entry 4065688

Structure parameters

• Chemical name: eta5-Cyclopentadienyl[N-(2-methylquinolin-8-yl)- 4-fluorobenzamide]titanium dichlorides
• Formula: C22 H17 Cl2 F N2 O Ti
• Calculated formula: C22 H17 Cl2 F N2 O Ti
• SMILES: [Ti]12345(Cl)(Cl)([O]=C(N1c1c6nc(C)ccc6ccc1)c1ccc(cc1)F)[cH]1[cH]4[cH]5[cH]2[cH]31
• Title of publication: Syntheses, Characterization, and Ethylene (Co-)Polymerization Screening of Amidate Half-Titanocene Dichlorides
• Authors of publication: Liu, Shaofeng; Sun, Wen-Hua; Zeng, Yanning; Wang, Deligeer; Zhang, Wenjuan; Li, Yan
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 11
• Pages of publication: 2459
• a: 9.3284 ± 0.0019 Å
• b: 10.682 ± 0.002 Å
• c: 12.068 ± 0.002 Å
• α: 97.12 ± 0.03°
• β: 94.93 ± 0.03°
• γ: 96.97 ± 0.03°
• Cell volume: 1178.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1661
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No