Information card for entry 4067534

Structure parameters

• Formula: C56 H34 Cl0 F4 N8 O3 Ti2
• Calculated formula: C56 H34 F4 N8 O3 Ti2
• SMILES: [Ti]123456(OC(=N\c7c(F)cccc7F)/c7cccc8ccc([n]2c78)c2n1c1ccccc1n2)(O[Ti]12789%10(O/C(=N\c%11c(F)cccc%11F)c%11cccc%12ccc([n]2c%11%12)c2n1c1ccccc1n2)[cH]1[cH]%10[cH]9[cH]8[cH]71)[cH]1[cH]3[cH]4[cH]5[cH]61
• Title of publication: Syntheses, Characterization, and the Ethylene (Co-)Polymerization Screening of 2-Benzimidazolyl-N-phenylquinoline-8-carboxamide Half-Titanocene Chlorides
• Authors of publication: Sun, Wen-Hua; Liu, Shaofeng; Zhang, Wenjuan; Zeng, Yanning; Wang, Deligeer; Liang, Tongling
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 4
• Pages of publication: 732
• a: 16.743 ± 0.003 Å
• b: 20.407 ± 0.004 Å
• c: 16.767 ± 0.003 Å
• α: 90°
• β: 110.59 ± 0.03°
• γ: 90°
• Cell volume: 5363 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0825
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1893
• Weighted residual factors for all reflections included in the refinement: 0.1996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No