Information card for entry 4067533

Structure parameters

• Formula: C28 H17 Cl F2 N4 O Ti
• Calculated formula: C28 H17 Cl F2 N4 O Ti
• SMILES: [Ti]123456(O/C(=N\c7c(F)cccc7F)c7cccc8ccc([n]2c78)c2n1c1ccccc1n2)(Cl)[cH]1[cH]4[cH]3[cH]6[cH]51
• 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: 7.3555 ± 0.0015 Å
• b: 10.336 ± 0.002 Å
• c: 16.367 ± 0.003 Å
• α: 85.21 ± 0.03°
• β: 79.56 ± 0.03°
• γ: 89.62 ± 0.03°
• Cell volume: 1219.4 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No