Information card for entry 4067532

Structure parameters

• Formula: C32 H27 Cl N4 O Ti
• Calculated formula: C32 H27 Cl N4 O Ti
• SMILES: [Ti]123456(Cl)(OC(=N\c7c(CC)cccc7CC)/c7c8[n]1c(c1nc9c(n21)cccc9)ccc8ccc7)[cH]1[cH]3[cH]4[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: 12.476 ± 0.003 Å
• b: 12.81 ± 0.003 Å
• c: 32.94 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5264 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.255
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No